Molecule SMILES: CN=C1NC(CO)C1O
Rotational constants A, B, C (GHz): 2.58694, 1.09159, 0.84588
Dipole moment mu (Debye): 2.0735
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1390.2713
Zero-point vibrational energy (Hartree): 0.157566
Internal energy at 0 K (Hartree): -456.317704
Internal energy at 298.15 K (Hartree): -456.307435
Enthalpy at 298.15 K (Hartree): -456.30649
Free energy at 298.15 K (Hartree): -456.353539
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1747.131893106
Atomization energy at 298.15 K (kcal/mol): -1757.573642866
Atomization enthalpy at 298.15 K (kcal/mol): -1768.241923375
Atomization free energy at 298.15 K (kcal/mol): -1619.491542434