Molecule SMILES: N=C1ON=C(OC=O)O1
Rotational constants A, B, C (GHz): 7.06599, 0.89497, 0.80249
Dipole moment mu (Debye): 1.6475
Isotropic polarizability alpha (Bohr^3): 56.7
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1283.1088
Zero-point vibrational energy (Hartree): 0.064284
Internal energy at 0 K (Hartree): -525.812522
Internal energy at 298.15 K (Hartree): -525.805135
Enthalpy at 298.15 K (Hartree): -525.804191
Free energy at 298.15 K (Hartree): -525.845394
Heat capacity at 298.15 K (cal/mol K): 25.509
Atomization energy at 0 K (kcal/mol): -1158.144415598
Atomization energy at 298.15 K (kcal/mol): -1163.284969326
Atomization enthalpy at 298.15 K (kcal/mol): -1169.209909304
Atomization free energy at 298.15 K (kcal/mol): -1081.616555503