Molecule SMILES: CC1=CNC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.27274, 1.73936, 0.99131
Dipole moment mu (Debye): 2.9987
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1429
Electronic spatial extent r2 (Bohr^2): 1125.9676
Zero-point vibrational energy (Hartree): 0.112152
Internal energy at 0 K (Hartree): -453.949163
Internal energy at 298.15 K (Hartree): -453.940647
Enthalpy at 298.15 K (Hartree): -453.939703
Free energy at 298.15 K (Hartree): -453.982256
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1516.5543385651
Atomization energy at 298.15 K (kcal/mol): -1524.541900626
Atomization enthalpy at 298.15 K (kcal/mol): -1532.838824624
Atomization free energy at 298.15 K (kcal/mol): -1413.935281759