Molecule SMILES: CC1=NOC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.23726, 1.49781, 1.03052
Dipole moment mu (Debye): 2.9743
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1069.392
Zero-point vibrational energy (Hartree): 0.087475
Internal energy at 0 K (Hartree): -489.885193
Internal energy at 298.15 K (Hartree): -489.877291
Enthalpy at 298.15 K (Hartree): -489.876347
Free energy at 298.15 K (Hartree): -489.918645
Heat capacity at 298.15 K (cal/mol K): 28.132
Atomization energy at 0 K (kcal/mol): -1340.079354986
Atomization energy at 298.15 K (kcal/mol): -1346.674474576
Atomization enthalpy at 298.15 K (kcal/mol): -1353.785406564
Atomization free energy at 298.15 K (kcal/mol): -1250.8005120111