Molecule SMILES: O=CC1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.26548, 1.79435, 1.13875
Dipole moment mu (Debye): 3.0558
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1059.1121
Zero-point vibrational energy (Hartree): 0.135423
Internal energy at 0 K (Hartree): -421.85333
Internal energy at 298.15 K (Hartree): -421.845445
Enthalpy at 298.15 K (Hartree): -421.844501
Free energy at 298.15 K (Hartree): -421.886289
Heat capacity at 298.15 K (cal/mol K): 29.635
Atomization energy at 0 K (kcal/mol): -1753.6266112561
Atomization energy at 298.15 K (kcal/mol): -1763.7884920021
Atomization enthalpy at 298.15 K (kcal/mol): -1773.27140801
Atomization free energy at 298.15 K (kcal/mol): -1638.16872031