Molecule SMILES: N=C1NC(=O)ON=C1
Rotational constants A, B, C (GHz): 3.97536, 2.06692, 1.35988
Dipole moment mu (Debye): 3.5832
Isotropic polarizability alpha (Bohr^3): 56.77
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.083
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 804.1846
Zero-point vibrational energy (Hartree): 0.073601
Internal energy at 0 K (Hartree): -430.728052
Internal energy at 298.15 K (Hartree): -430.721874
Enthalpy at 298.15 K (Hartree): -430.72093
Free energy at 298.15 K (Hartree): -430.758657
Heat capacity at 298.15 K (cal/mol K): 22.735
Atomization energy at 0 K (kcal/mol): -1133.391695584
Atomization energy at 298.15 K (kcal/mol): -1139.290907693
Atomization enthalpy at 298.15 K (kcal/mol): -1145.21647518
Atomization free energy at 298.15 K (kcal/mol): -1058.08685053