Molecule SMILES: OC12CC1CC2C=O
Rotational constants A, B, C (GHz): 2.98021, 1.97897, 1.58448
Dipole moment mu (Debye): 1.594
Isotropic polarizability alpha (Bohr^3): 64.62
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 854.8916
Zero-point vibrational energy (Hartree): 0.12914
Internal energy at 0 K (Hartree): -383.712436
Internal energy at 298.15 K (Hartree): -383.70485
Enthalpy at 298.15 K (Hartree): -383.703906
Free energy at 298.15 K (Hartree): -383.744427
Heat capacity at 298.15 K (cal/mol K): 28.331
Atomization energy at 0 K (kcal/mol): -1569.0624091581
Atomization energy at 298.15 K (kcal/mol): -1578.5227348421
Atomization enthalpy at 298.15 K (kcal/mol): -1587.413282354
Atomization free energy at 298.15 K (kcal/mol): -1462.124207905