Molecule SMILES: CC1OCC2(CO)NC12
Rotational constants A, B, C (GHz): 3.97394, 1.08581, 0.9695
Dipole moment mu (Debye): 3.9862
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1270.9893
Zero-point vibrational energy (Hartree): 0.170939
Internal energy at 0 K (Hartree): -440.258924
Internal energy at 298.15 K (Hartree): -440.24996
Enthalpy at 298.15 K (Hartree): -440.249016
Free energy at 298.15 K (Hartree): -440.292585
Heat capacity at 298.15 K (cal/mol K): 33.706
Atomization energy at 0 K (kcal/mol): -1858.8510854301
Atomization energy at 298.15 K (kcal/mol): -1871.000914688
Atomization enthalpy at 298.15 K (kcal/mol): -1882.262818711
Atomization free energy at 298.15 K (kcal/mol): -1723.469156225