Molecule SMILES: CC1CC2OC2C1CO
Rotational constants A, B, C (GHz): 2.41793, 1.47061, 1.05182
Dipole moment mu (Debye): 2.4463
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1187.8396
Zero-point vibrational energy (Hartree): 0.183044
Internal energy at 0 K (Hartree): -424.211617
Internal energy at 298.15 K (Hartree): -424.20275
Enthalpy at 298.15 K (Hartree): -424.201806
Free energy at 298.15 K (Hartree): -424.245249
Heat capacity at 298.15 K (cal/mol K): 34.086
Atomization energy at 0 K (kcal/mol): -1977.7696885111
Atomization energy at 298.15 K (kcal/mol): -1990.869566395
Atomization enthalpy at 298.15 K (kcal/mol): -2002.724466423
Atomization free energy at 298.15 K (kcal/mol): -1835.992187578