Molecule SMILES: N=C1OC=NC(=O)O1
Rotational constants A, B, C (GHz): 4.18955, 2.1351, 1.41432
Dipole moment mu (Debye): 4.821
Isotropic polarizability alpha (Bohr^3): 51.61
HOMO energy (Hartree): -0.3044
LUMO energy (Hartree): -0.0812
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 768.3713
Zero-point vibrational energy (Hartree): 0.061047
Internal energy at 0 K (Hartree): -450.642351
Internal energy at 298.15 K (Hartree): -450.636232
Enthalpy at 298.15 K (Hartree): -450.635288
Free energy at 298.15 K (Hartree): -450.673439
Heat capacity at 298.15 K (cal/mol K): 21.468
Atomization energy at 0 K (kcal/mol): -1091.88448527
Atomization energy at 298.15 K (kcal/mol): -1096.932167666
Atomization enthalpy at 298.15 K (kcal/mol): -1102.264739148
Atomization free energy at 298.15 K (kcal/mol): -1023.620291196