Molecule SMILES: CC1CC(O1)C1CO1
Rotational constants A, B, C (GHz): 5.03316, 1.34118, 1.28188
Dipole moment mu (Debye): 1.4937
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1021.7984
Zero-point vibrational energy (Hartree): 0.153273
Internal energy at 0 K (Hartree): -384.903881
Internal energy at 298.15 K (Hartree): -384.896043
Enthalpy at 298.15 K (Hartree): -384.895099
Free energy at 298.15 K (Hartree): -384.936444
Heat capacity at 298.15 K (cal/mol K): 28.85
Atomization energy at 0 K (kcal/mol): -1688.8532497491
Atomization energy at 298.15 K (kcal/mol): -1699.9325486531
Atomization enthalpy at 298.15 K (kcal/mol): -1710.009088175
Atomization free energy at 298.15 K (kcal/mol): -1568.903021872