Molecule SMILES: CC12C(O)C1CC21CO1
Rotational constants A, B, C (GHz): 2.32144, 1.60511, 1.35884
Dipole moment mu (Debye): 1.7997
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1051.228
Zero-point vibrational energy (Hartree): 0.157642
Internal energy at 0 K (Hartree): -422.971703
Internal energy at 298.15 K (Hartree): -422.962985
Enthalpy at 298.15 K (Hartree): -422.962041
Free energy at 298.15 K (Hartree): -423.00466
Heat capacity at 298.15 K (cal/mol K): 33.469
Atomization energy at 0 K (kcal/mol): -1827.5641141991
Atomization energy at 298.15 K (kcal/mol): -1838.980385436
Atomization enthalpy at 298.15 K (kcal/mol): -1849.649293454
Atomization free energy at 298.15 K (kcal/mol): -1698.734006463