Molecule SMILES: CC12C(O)C1CC2O
Rotational constants A, B, C (GHz): 2.38121, 2.18318, 1.85752
Dipole moment mu (Debye): 2.8423
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 858.1625
Zero-point vibrational energy (Hartree): 0.153507
Internal energy at 0 K (Hartree): -384.911523
Internal energy at 298.15 K (Hartree): -384.903575
Enthalpy at 298.15 K (Hartree): -384.90263
Free energy at 298.15 K (Hartree): -384.94313
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1693.648673527
Atomization energy at 298.15 K (kcal/mol): -1704.658946441
Atomization enthalpy at 298.15 K (kcal/mol): -1714.734858454
Atomization free energy at 298.15 K (kcal/mol): -1573.098547046