Molecule SMILES: CC1C2NC2C1=NO
Rotational constants A, B, C (GHz): 3.48744, 1.82162, 1.35611
Dipole moment mu (Debye): 1.9694
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 911.5571
Zero-point vibrational energy (Hartree): 0.130034
Internal energy at 0 K (Hartree): -379.828259
Internal energy at 298.15 K (Hartree): -379.820641
Enthalpy at 298.15 K (Hartree): -379.819697
Free energy at 298.15 K (Hartree): -379.859948
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1480.867274226
Atomization energy at 298.15 K (kcal/mol): -1490.3068921131
Atomization enthalpy at 298.15 K (kcal/mol): -1499.197439625
Atomization free energy at 298.15 K (kcal/mol): -1373.379375089