Molecule SMILES: CCC1CC(C)C1O
Rotational constants A, B, C (GHz): 2.85668, 1.46216, 1.24859
Dipole moment mu (Debye): 1.3875
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1120.3605
Zero-point vibrational energy (Hartree): 0.199564
Internal energy at 0 K (Hartree): -350.200931
Internal energy at 298.15 K (Hartree): -350.191569
Enthalpy at 298.15 K (Hartree): -350.190625
Free energy at 298.15 K (Hartree): -350.234692
Heat capacity at 298.15 K (cal/mol K): 34.996
Atomization energy at 0 K (kcal/mol): -2011.2454111341
Atomization energy at 298.15 K (kcal/mol): -2024.9232248071
Atomization enthalpy at 298.15 K (kcal/mol): -2037.371748349
Atomization free energy at 298.15 K (kcal/mol): -1865.5610391671