Molecule SMILES: CC1CC1(O)C1CC1O
Rotational constants A, B, C (GHz): 3.26433, 1.10927, 0.99304
Dipole moment mu (Debye): 2.8731
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1291.2879
Zero-point vibrational energy (Hartree): 0.180734
Internal energy at 0 K (Hartree): -424.192077
Internal energy at 298.15 K (Hartree): -424.182451
Enthalpy at 298.15 K (Hartree): -424.181506
Free energy at 298.15 K (Hartree): -424.226207
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -1965.5081626511
Atomization energy at 298.15 K (kcal/mol): -1978.1317612041
Atomization enthalpy at 298.15 K (kcal/mol): -1989.9860337231
Atomization free energy at 298.15 K (kcal/mol): -1824.0431612