Molecule SMILES: O=C1CC2CC2CC1=O
Rotational constants A, B, C (GHz): 2.53483, 1.68746, 1.18899
Dipole moment mu (Debye): 4.7332
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0836
HOMO-LUMO gap (Hartree): 0.1554
Electronic spatial extent r2 (Bohr^2): 1040.7595
Zero-point vibrational energy (Hartree): 0.136379
Internal energy at 0 K (Hartree): -421.851033
Internal energy at 298.15 K (Hartree): -421.843318
Enthalpy at 298.15 K (Hartree): -421.842374
Free energy at 298.15 K (Hartree): -421.88391
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1752.185223083
Atomization energy at 298.15 K (kcal/mol): -1762.4537803591
Atomization enthalpy at 298.15 K (kcal/mol): -1771.936696367
Atomization free energy at 298.15 K (kcal/mol): -1636.6758763991