Molecule SMILES: CC1C2OCC12OC=O
Rotational constants A, B, C (GHz): 3.15539, 1.10331, 0.94541
Dipole moment mu (Debye): 2.7004
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1249.4397
Zero-point vibrational energy (Hartree): 0.133793
Internal energy at 0 K (Hartree): -458.931289
Internal energy at 298.15 K (Hartree): -458.922637
Enthalpy at 298.15 K (Hartree): -458.921693
Free energy at 298.15 K (Hartree): -458.965129
Heat capacity at 298.15 K (cal/mol K): 31.155
Atomization energy at 0 K (kcal/mol): -1665.8707326241
Atomization energy at 298.15 K (kcal/mol): -1675.5506864581
Atomization enthalpy at 298.15 K (kcal/mol): -1685.0336024661
Atomization free energy at 298.15 K (kcal/mol): -1550.709653435