Molecule SMILES: C1CC(C1)C1COCO1
Rotational constants A, B, C (GHz): 3.91715, 1.0177, 0.98107
Dipole moment mu (Debye): 1.2153
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0847
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1302.3714
Zero-point vibrational energy (Hartree): 0.184265
Internal energy at 0 K (Hartree): -424.213521
Internal energy at 298.15 K (Hartree): -424.20509
Enthalpy at 298.15 K (Hartree): -424.204146
Free energy at 298.15 K (Hartree): -424.247601
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1978.9644656471
Atomization energy at 298.15 K (kcal/mol): -1992.3379374551
Atomization enthalpy at 298.15 K (kcal/mol): -2004.192837483
Atomization free energy at 298.15 K (kcal/mol): -1837.468088746