Molecule SMILES: N=C1NC=C(NC=O)O1
Rotational constants A, B, C (GHz): 5.56507, 0.98751, 0.83869
Dipole moment mu (Debye): 2.1976
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1269.4251
Zero-point vibrational energy (Hartree): 0.101261
Internal energy at 0 K (Hartree): -470.048337
Internal energy at 298.15 K (Hartree): -470.040059
Enthalpy at 298.15 K (Hartree): -470.039115
Free energy at 298.15 K (Hartree): -470.081978
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1430.182744787
Atomization energy at 298.15 K (kcal/mol): -1437.430473737
Atomization enthalpy at 298.15 K (kcal/mol): -1445.13440173
Atomization free energy at 298.15 K (kcal/mol): -1334.28493688