Molecule SMILES: CN1C(=N)OCCC1=O
Rotational constants A, B, C (GHz): 2.2487, 1.93023, 1.08365
Dipole moment mu (Debye): 2.7847
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1076.7024
Zero-point vibrational energy (Hartree): 0.137733
Internal energy at 0 K (Hartree): -455.203762
Internal energy at 298.15 K (Hartree): -455.195554
Enthalpy at 298.15 K (Hartree): -455.19461
Free energy at 298.15 K (Hartree): -455.236837
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1675.974882542
Atomization energy at 298.15 K (kcal/mol): -1685.932822863
Atomization enthalpy at 298.15 K (kcal/mol): -1695.415738871
Atomization free energy at 298.15 K (kcal/mol): -1559.973568802