Molecule SMILES: O=CC#CC1CC1C=O
Rotational constants A, B, C (GHz): 3.24945, 0.72857, 0.62554
Dipole moment mu (Debye): 3.7889
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 1688.1381
Zero-point vibrational energy (Hartree): 0.109858
Internal energy at 0 K (Hartree): -420.598992
Internal energy at 298.15 K (Hartree): -420.589836
Enthalpy at 298.15 K (Hartree): -420.588892
Free energy at 298.15 K (Hartree): -420.634608
Heat capacity at 298.15 K (cal/mol K): 31.037
Atomization energy at 0 K (kcal/mol): -1594.3698471281
Atomization energy at 298.15 K (kcal/mol): -1601.957058447
Atomization enthalpy at 298.15 K (kcal/mol): -1610.253982445
Atomization free energy at 298.15 K (kcal/mol): -1493.950209367