Molecule SMILES: CC1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 6.20314, 1.09827, 1.01195
Dipole moment mu (Debye): 1.5415
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1223.4195
Zero-point vibrational energy (Hartree): 0.176885
Internal energy at 0 K (Hartree): -348.981236
Internal energy at 298.15 K (Hartree): -348.972956
Enthalpy at 298.15 K (Hartree): -348.972012
Free energy at 298.15 K (Hartree): -349.014621
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1873.7274412931
Atomization energy at 298.15 K (kcal/mol): -1886.3071142161
Atomization enthalpy at 298.15 K (kcal/mol): -1897.569645748
Atomization free energy at 298.15 K (kcal/mol): -1741.178087714