Molecule SMILES: CCC1CC(C1)C(C)O
Rotational constants A, B, C (GHz): 3.80785, 0.79181, 0.75857
Dipole moment mu (Debye): 1.3759
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1675.1672
Zero-point vibrational energy (Hartree): 0.227631
Internal energy at 0 K (Hartree): -389.490632
Internal energy at 298.15 K (Hartree): -389.479969
Enthalpy at 298.15 K (Hartree): -389.479025
Free energy at 298.15 K (Hartree): -389.526468
Heat capacity at 298.15 K (cal/mol K): 39.909
Atomization energy at 0 K (kcal/mol): -2288.8447250811
Atomization energy at 298.15 K (kcal/mol): -2304.3724352861
Atomization enthalpy at 298.15 K (kcal/mol): -2318.599319334
Atomization free energy at 298.15 K (kcal/mol): -2121.9643541121