Molecule SMILES: N=C1NC(OC=O)=NO1
Rotational constants A, B, C (GHz): 7.12225, 0.87079, 0.78189
Dipole moment mu (Debye): 1.1185
Isotropic polarizability alpha (Bohr^3): 60.45
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.1979
Electronic spatial extent r2 (Bohr^2): 1322.7599
Zero-point vibrational energy (Hartree): 0.076734
Internal energy at 0 K (Hartree): -505.944719
Internal energy at 298.15 K (Hartree): -505.936964
Enthalpy at 298.15 K (Hartree): -505.93602
Free energy at 298.15 K (Hartree): -505.977873
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1228.8282843761
Atomization energy at 298.15 K (kcal/mol): -1234.626467536
Atomization enthalpy at 298.15 K (kcal/mol): -1241.144403519
Atomization free energy at 298.15 K (kcal/mol): -1145.739817686