Molecule SMILES: CC1CCC(O)C1CO
Rotational constants A, B, C (GHz): 1.9957, 1.54657, 0.99371
Dipole moment mu (Debye): 2.9147
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1268.5462
Zero-point vibrational energy (Hartree): 0.207184
Internal energy at 0 K (Hartree): -425.436309
Internal energy at 298.15 K (Hartree): -425.426947
Enthalpy at 298.15 K (Hartree): -425.426002
Free energy at 298.15 K (Hartree): -425.470332
Heat capacity at 298.15 K (cal/mol K): 36.704
Atomization energy at 0 K (kcal/mol): -2118.4233208251
Atomization energy at 298.15 K (kcal/mol): -2132.9896872421
Atomization enthalpy at 298.15 K (kcal/mol): -2146.029951771
Atomization free energy at 298.15 K (kcal/mol): -1963.520214139