Molecule SMILES: CC1C2C=CC1C2CO
Rotational constants A, B, C (GHz): 2.98265, 1.20596, 1.08199
Dipole moment mu (Debye): 1.4542
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1225.9415
Zero-point vibrational energy (Hartree): 0.183026
Internal energy at 0 K (Hartree): -387.047371
Internal energy at 298.15 K (Hartree): -387.038775
Enthalpy at 298.15 K (Hartree): -387.037831
Free energy at 298.15 K (Hartree): -387.080515
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -2011.3796980601
Atomization energy at 298.15 K (kcal/mol): -2024.6502583921
Atomization enthalpy at 298.15 K (kcal/mol): -2036.50515842
Atomization free energy at 298.15 K (kcal/mol): -1869.5519964071