Molecule SMILES: CN=C1OCC1NC=O
Rotational constants A, B, C (GHz): 3.89176, 0.91809, 0.78085
Dipole moment mu (Debye): 2.2072
Isotropic polarizability alpha (Bohr^3): 73.7
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1437.0414
Zero-point vibrational energy (Hartree): 0.135233
Internal energy at 0 K (Hartree): -455.158292
Internal energy at 298.15 K (Hartree): -455.148904
Enthalpy at 298.15 K (Hartree): -455.14796
Free energy at 298.15 K (Hartree): -455.194718
Heat capacity at 298.15 K (cal/mol K): 31.832
Atomization energy at 0 K (kcal/mol): -1647.4420483121
Atomization energy at 298.15 K (kcal/mol): -1656.659528013
Atomization enthalpy at 298.15 K (kcal/mol): -1666.142444021
Atomization free energy at 298.15 K (kcal/mol): -1533.543517231