Molecule SMILES: CC1CCC(C)(O)C1
Rotational constants A, B, C (GHz): 3.4652, 1.45026, 1.35197
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1066.3722
Zero-point vibrational energy (Hartree): 0.20014
Internal energy at 0 K (Hartree): -350.233076
Internal energy at 298.15 K (Hartree): -350.224245
Enthalpy at 298.15 K (Hartree): -350.2233
Free energy at 298.15 K (Hartree): -350.266195
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -2031.416687939
Atomization energy at 298.15 K (kcal/mol): -2045.4277088911
Atomization enthalpy at 298.15 K (kcal/mol): -2057.875604924
Atomization free energy at 298.15 K (kcal/mol): -1885.329455194