Molecule SMILES: CCOC1CNC1C=O
Rotational constants A, B, C (GHz): 2.18889, 1.14603, 0.82376
Dipole moment mu (Debye): 3.7963
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1440.1728
Zero-point vibrational energy (Hartree): 0.168913
Internal energy at 0 K (Hartree): -440.256741
Internal energy at 298.15 K (Hartree): -440.246871
Enthalpy at 298.15 K (Hartree): -440.245927
Free energy at 298.15 K (Hartree): -440.292893
Heat capacity at 298.15 K (cal/mol K): 34.494
Atomization energy at 0 K (kcal/mol): -1857.481233283
Atomization energy at 298.15 K (kcal/mol): -1869.0625393871
Atomization enthalpy at 298.15 K (kcal/mol): -1880.32444341
Atomization free energy at 298.15 K (kcal/mol): -1723.662428997