Molecule SMILES: CN=C1NC(=O)CO1
Rotational constants A, B, C (GHz): 6.39032, 1.34107, 1.12404
Dipole moment mu (Debye): 1.4454
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1006.9367
Zero-point vibrational energy (Hartree): 0.1079
Internal energy at 0 K (Hartree): -415.912967
Internal energy at 298.15 K (Hartree): -415.905455
Enthalpy at 298.15 K (Hartree): -415.904511
Free energy at 298.15 K (Hartree): -415.945491
Heat capacity at 298.15 K (cal/mol K): 26.236
Atomization energy at 0 K (kcal/mol): -1397.689073749
Atomization energy at 298.15 K (kcal/mol): -1405.417474593
Atomization enthalpy at 298.15 K (kcal/mol): -1413.122030095
Atomization free energy at 298.15 K (kcal/mol): -1303.840082727