Molecule SMILES: O=CC#CC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.43539, 0.81206, 0.68719
Dipole moment mu (Debye): 2.4465
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1515.5863
Zero-point vibrational energy (Hartree): 0.074605
Internal energy at 0 K (Hartree): -435.431467
Internal energy at 298.15 K (Hartree): -435.422749
Enthalpy at 298.15 K (Hartree): -435.421805
Free energy at 298.15 K (Hartree): -435.466421
Heat capacity at 298.15 K (cal/mol K): 29.031
Atomization energy at 0 K (kcal/mol): -1340.9848504731
Atomization energy at 298.15 K (kcal/mol): -1346.1806249931
Atomization enthalpy at 298.15 K (kcal/mol): -1352.698560976
Atomization free energy at 298.15 K (kcal/mol): -1259.8981374931