Molecule SMILES: CC1=NC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.12851, 1.97025, 1.02968
Dipole moment mu (Debye): 2.6523
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1069.2744
Zero-point vibrational energy (Hartree): 0.0886
Internal energy at 0 K (Hartree): -489.952907
Internal energy at 298.15 K (Hartree): -489.945194
Enthalpy at 298.15 K (Hartree): -489.944249
Free energy at 298.15 K (Hartree): -489.9859
Heat capacity at 298.15 K (cal/mol K): 27.38
Atomization energy at 0 K (kcal/mol): -1382.570499412
Atomization energy at 298.15 K (kcal/mol): -1389.284218203
Atomization enthalpy at 298.15 K (kcal/mol): -1396.394522682
Atomization free energy at 298.15 K (kcal/mol): -1293.003629806