Molecule SMILES: OC12CC1C1CC(C2)O1
Rotational constants A, B, C (GHz): 3.03451, 1.62382, 1.44421
Dipole moment mu (Debye): 2.7557
Isotropic polarizability alpha (Bohr^3): 73.35
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 971.4118
Zero-point vibrational energy (Hartree): 0.161184
Internal energy at 0 K (Hartree): -422.994324
Internal energy at 298.15 K (Hartree): -422.987202
Enthalpy at 298.15 K (Hartree): -422.986258
Free energy at 298.15 K (Hartree): -423.025298
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1841.7589952881
Atomization energy at 298.15 K (kcal/mol): -1854.1767708891
Atomization enthalpy at 298.15 K (kcal/mol): -1864.845678907
Atomization free energy at 298.15 K (kcal/mol): -1711.6845372051