Molecule SMILES: CC1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.66538, 1.8205, 1.39611
Dipole moment mu (Debye): 1.3101
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 954.6323
Zero-point vibrational energy (Hartree): 0.178637
Internal energy at 0 K (Hartree): -349.003872
Internal energy at 298.15 K (Hartree): -348.996398
Enthalpy at 298.15 K (Hartree): -348.995453
Free energy at 298.15 K (Hartree): -349.035231
Heat capacity at 298.15 K (cal/mol K): 29.771
Atomization energy at 0 K (kcal/mol): -1887.9317350171
Atomization energy at 298.15 K (kcal/mol): -1901.0171801941
Atomization enthalpy at 298.15 K (kcal/mol): -1912.279084217
Atomization free energy at 298.15 K (kcal/mol): -1754.1110482041