Molecule SMILES: CN=COC1(CC1)CO
Rotational constants A, B, C (GHz): 2.64445, 0.95798, 0.79473
Dipole moment mu (Debye): 2.9049
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1518.2101
Zero-point vibrational energy (Hartree): 0.168186
Internal energy at 0 K (Hartree): -440.257595
Internal energy at 298.15 K (Hartree): -440.247496
Enthalpy at 298.15 K (Hartree): -440.246552
Free energy at 298.15 K (Hartree): -440.293267
Heat capacity at 298.15 K (cal/mol K): 36.284
Atomization energy at 0 K (kcal/mol): -1858.017125969
Atomization energy at 298.15 K (kcal/mol): -1869.454732512
Atomization enthalpy at 298.15 K (kcal/mol): -1880.716636535
Atomization free energy at 298.15 K (kcal/mol): -1723.897117363