Molecule SMILES: CC1CC(O)CC1C
Rotational constants A, B, C (GHz): 2.85655, 1.69937, 1.42527
Dipole moment mu (Debye): 1.4153
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1015.4536
Zero-point vibrational energy (Hartree): 0.200852
Internal energy at 0 K (Hartree): -350.225669
Internal energy at 298.15 K (Hartree): -350.216868
Enthalpy at 298.15 K (Hartree): -350.215924
Free energy at 298.15 K (Hartree): -350.258583
Heat capacity at 298.15 K (cal/mol K): 34.031
Atomization energy at 0 K (kcal/mol): -2026.768728776
Atomization energy at 298.15 K (kcal/mol): -2040.798574998
Atomization enthalpy at 298.15 K (kcal/mol): -2053.24709854
Atomization free energy at 298.15 K (kcal/mol): -1880.552856686