Molecule SMILES: CN1C(C=O)C1C1CO1
Rotational constants A, B, C (GHz): 2.50094, 1.2725, 1.0931
Dipole moment mu (Debye): 1.6659
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1181.6482
Zero-point vibrational energy (Hartree): 0.145462
Internal energy at 0 K (Hartree): -439.028251
Internal energy at 298.15 K (Hartree): -439.019197
Enthalpy at 298.15 K (Hartree): -439.018253
Free energy at 298.15 K (Hartree): -439.062428
Heat capacity at 298.15 K (cal/mol K): 32.468
Atomization energy at 0 K (kcal/mol): -1714.4443217871
Atomization energy at 298.15 K (kcal/mol): -1724.760569747
Atomization enthalpy at 298.15 K (kcal/mol): -1734.83648176
Atomization free energy at 298.15 K (kcal/mol): -1592.757148998