Molecule SMILES: CC1CC1C1COCO1
Rotational constants A, B, C (GHz): 3.46982, 1.09341, 0.98401
Dipole moment mu (Debye): 1.1841
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1286.9841
Zero-point vibrational energy (Hartree): 0.183267
Internal energy at 0 K (Hartree): -424.21154
Internal energy at 298.15 K (Hartree): -424.202651
Enthalpy at 298.15 K (Hartree): -424.201707
Free energy at 298.15 K (Hartree): -424.246043
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1977.7213703181
Atomization energy at 298.15 K (kcal/mol): -1990.8074430041
Atomization enthalpy at 298.15 K (kcal/mol): -2002.662343032
Atomization free energy at 298.15 K (kcal/mol): -1836.4904297241