Molecule SMILES: N=C1NC(=O)CO1
Rotational constants A, B, C (GHz): 6.67684, 2.30384, 1.73163
Dipole moment mu (Debye): 1.4121
Isotropic polarizability alpha (Bohr^3): 49.76
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 655.7217
Zero-point vibrational energy (Hartree): 0.080471
Internal energy at 0 K (Hartree): -376.631067
Internal energy at 298.15 K (Hartree): -376.625417
Enthalpy at 298.15 K (Hartree): -376.624473
Free energy at 298.15 K (Hartree): -376.660653
Heat capacity at 298.15 K (cal/mol K): 20.584
Atomization energy at 0 K (kcal/mol): -1124.984957511
Atomization energy at 298.15 K (kcal/mol): -1131.215494372
Atomization enthalpy at 298.15 K (kcal/mol): -1137.141689368
Atomization free energy at 298.15 K (kcal/mol): -1051.790425224