Molecule SMILES: OC1CC1C1CC(O)C1
Rotational constants A, B, C (GHz): 4.13126, 0.80861, 0.74135
Dipole moment mu (Debye): 2.8001
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1558.131
Zero-point vibrational energy (Hartree): 0.181717
Internal energy at 0 K (Hartree): -424.191062
Internal energy at 298.15 K (Hartree): -424.181727
Enthalpy at 298.15 K (Hartree): -424.180783
Free energy at 298.15 K (Hartree): -424.225711
Heat capacity at 298.15 K (cal/mol K): 35.535
Atomization energy at 0 K (kcal/mol): -1964.8712410161
Atomization energy at 298.15 K (kcal/mol): -1977.6774446881
Atomization enthalpy at 298.15 K (kcal/mol): -1989.532344716
Atomization free energy at 298.15 K (kcal/mol): -1823.731916736