Molecule SMILES: O=CC1C2CCOC12
Rotational constants A, B, C (GHz): 3.83729, 1.5459, 1.52582
Dipole moment mu (Debye): 3.7358
Isotropic polarizability alpha (Bohr^3): 65.42
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 895.3057
Zero-point vibrational energy (Hartree): 0.131124
Internal energy at 0 K (Hartree): -383.732059
Internal energy at 298.15 K (Hartree): -383.7249
Enthalpy at 298.15 K (Hartree): -383.723956
Free energy at 298.15 K (Hartree): -383.763983
Heat capacity at 298.15 K (cal/mol K): 26.077
Atomization energy at 0 K (kcal/mol): -1581.3760182651
Atomization energy at 298.15 K (kcal/mol): -1591.1042902921
Atomization enthalpy at 298.15 K (kcal/mol): -1599.994837804
Atomization free energy at 298.15 K (kcal/mol): -1474.395773909