Molecule SMILES: CN1C(C#C)C1C1CO1
Rotational constants A, B, C (GHz): 2.46699, 1.24369, 1.01992
Dipole moment mu (Debye): 1.7283
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1228.6393
Zero-point vibrational energy (Hartree): 0.145051
Internal energy at 0 K (Hartree): -401.849653
Internal energy at 298.15 K (Hartree): -401.840409
Enthalpy at 298.15 K (Hartree): -401.839465
Free energy at 298.15 K (Hartree): -401.884081
Heat capacity at 298.15 K (cal/mol K): 33.756
Atomization energy at 0 K (kcal/mol): -1739.048322168
Atomization energy at 298.15 K (kcal/mol): -1749.2459709271
Atomization enthalpy at 298.15 K (kcal/mol): -1759.32188294
Atomization free energy at 298.15 K (kcal/mol): -1617.77467781