Molecule SMILES: CC1OC2(CC2)C1CO
Rotational constants A, B, C (GHz): 2.41345, 1.33376, 0.99131
Dipole moment mu (Debye): 2.0998
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1264.1793
Zero-point vibrational energy (Hartree): 0.180736
Internal energy at 0 K (Hartree): -424.189768
Internal energy at 298.15 K (Hartree): -424.180163
Enthalpy at 298.15 K (Hartree): -424.179219
Free energy at 298.15 K (Hartree): -424.224577
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -1964.0592443701
Atomization energy at 298.15 K (kcal/mol): -1976.696020612
Atomization enthalpy at 298.15 K (kcal/mol): -1988.55092064
Atomization free energy at 298.15 K (kcal/mol): -1823.02032153