Molecule SMILES: CCC1CCC(C)(O)C1
Rotational constants A, B, C (GHz): 3.35594, 0.9236, 0.88167
Dipole moment mu (Debye): 1.2843
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1507.5719
Zero-point vibrational energy (Hartree): 0.228613
Internal energy at 0 K (Hartree): -389.520941
Internal energy at 298.15 K (Hartree): -389.51075
Enthalpy at 298.15 K (Hartree): -389.509806
Free energy at 298.15 K (Hartree): -389.556386
Heat capacity at 298.15 K (cal/mol K): 39.426
Atomization energy at 0 K (kcal/mol): -2307.8638953621
Atomization energy at 298.15 K (kcal/mol): -2323.6877898151
Atomization enthalpy at 298.15 K (kcal/mol): -2337.914673863
Atomization free energy at 298.15 K (kcal/mol): -2140.738168374