Molecule SMILES: C(C1CC1)C1COCO1
Rotational constants A, B, C (GHz): 4.36638, 0.88496, 0.78819
Dipole moment mu (Debye): 1.2367
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0907
HOMO-LUMO gap (Hartree): 0.3395
Electronic spatial extent r2 (Bohr^2): 1483.5077
Zero-point vibrational energy (Hartree): 0.183356
Internal energy at 0 K (Hartree): -424.209952
Internal energy at 298.15 K (Hartree): -424.201102
Enthalpy at 298.15 K (Hartree): -424.200158
Free energy at 298.15 K (Hartree): -424.245065
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1976.7248860261
Atomization energy at 298.15 K (kcal/mol): -1989.8354315631
Atomization enthalpy at 298.15 K (kcal/mol): -2001.690331591
Atomization free energy at 298.15 K (kcal/mol): -1835.8767259221