Molecule SMILES: CC1CCC1(O)C1CO1
Rotational constants A, B, C (GHz): 2.76417, 1.28223, 1.09325
Dipole moment mu (Debye): 1.4716
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 1210.0377
Zero-point vibrational energy (Hartree): 0.181472
Internal energy at 0 K (Hartree): -424.197976
Internal energy at 298.15 K (Hartree): -424.188839
Enthalpy at 298.15 K (Hartree): -424.187895
Free energy at 298.15 K (Hartree): -424.231757
Heat capacity at 298.15 K (cal/mol K): 35.045
Atomization energy at 0 K (kcal/mol): -1969.2098382421
Atomization energy at 298.15 K (kcal/mol): -1982.140288696
Atomization enthalpy at 298.15 K (kcal/mol): -1993.9951887241
Atomization free energy at 298.15 K (kcal/mol): -1827.5258361501