Molecule SMILES: CC1CC(C)C1C1CO1
Rotational constants A, B, C (GHz): 1.95141, 1.5369, 0.9587
Dipole moment mu (Debye): 1.7802
Isotropic polarizability alpha (Bohr^3): 85.65
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1311.9861
Zero-point vibrational energy (Hartree): 0.204933
Internal energy at 0 K (Hartree): -388.263141
Internal energy at 298.15 K (Hartree): -388.253467
Enthalpy at 298.15 K (Hartree): -388.252523
Free energy at 298.15 K (Hartree): -388.297711
Heat capacity at 298.15 K (cal/mol K): 36.38
Atomization energy at 0 K (kcal/mol): -2146.4346950761
Atomization energy at 298.15 K (kcal/mol): -2160.8059061941
Atomization enthalpy at 298.15 K (kcal/mol): -2173.846798232
Atomization free energy at 298.15 K (kcal/mol): -1992.1308594851