Molecule SMILES: C1CC1C(C=O)C=O
Rotational constants A, B, C (GHz): 2.20765, 1.84078, 1.10367
Dipole moment mu (Debye): 3.2673
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1057.4334
Zero-point vibrational energy (Hartree): 0.127669
Internal energy at 0 K (Hartree): -383.736135
Internal energy at 298.15 K (Hartree): -383.727565
Enthalpy at 298.15 K (Hartree): -383.726621
Free energy at 298.15 K (Hartree): -383.77083
Heat capacity at 298.15 K (cal/mol K): 29.265
Atomization energy at 0 K (kcal/mol): -1583.933744949
Atomization energy at 298.15 K (kcal/mol): -1592.776601777
Atomization enthalpy at 298.15 K (kcal/mol): -1601.667149289
Atomization free energy at 298.15 K (kcal/mol): -1478.692328032