Molecule SMILES: O=CC#CC1CC1C#N
Rotational constants A, B, C (GHz): 3.15006, 0.82836, 0.68916
Dipole moment mu (Debye): 5.1077
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1541.2672
Zero-point vibrational energy (Hartree): 0.099486
Internal energy at 0 K (Hartree): -399.524588
Internal energy at 298.15 K (Hartree): -399.515735
Enthalpy at 298.15 K (Hartree): -399.514791
Free energy at 298.15 K (Hartree): -399.55974
Heat capacity at 298.15 K (cal/mol K): 30.092
Atomization energy at 0 K (kcal/mol): -1535.7523489111
Atomization energy at 298.15 K (kcal/mol): -1542.6411427131
Atomization enthalpy at 298.15 K (kcal/mol): -1550.345070706
Atomization free energy at 298.15 K (kcal/mol): -1441.674944613