Molecule SMILES: CC12OC3CC1C23
Rotational constants A, B, C (GHz): 5.49442, 2.85847, 2.48846
Dipole moment mu (Debye): 1.6431
Isotropic polarizability alpha (Bohr^3): 60.11
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 604.1409
Zero-point vibrational energy (Hartree): 0.125438
Internal energy at 0 K (Hartree): -308.45482
Internal energy at 298.15 K (Hartree): -308.44905
Enthalpy at 298.15 K (Hartree): -308.448106
Free energy at 298.15 K (Hartree): -308.483947
Heat capacity at 298.15 K (cal/mol K): 22.953
Atomization energy at 0 K (kcal/mol): -1447.929954325
Atomization energy at 298.15 K (kcal/mol): -1457.641283609
Atomization enthalpy at 298.15 K (kcal/mol): -1465.939462625
Atomization free energy at 298.15 K (kcal/mol): -1348.577709373