Molecule SMILES: CN1C2CC1C2=NO
Rotational constants A, B, C (GHz): 3.38737, 1.83485, 1.46869
Dipole moment mu (Debye): 0.1178
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 889.2568
Zero-point vibrational energy (Hartree): 0.12976
Internal energy at 0 K (Hartree): -379.788573
Internal energy at 298.15 K (Hartree): -379.781153
Enthalpy at 298.15 K (Hartree): -379.780209
Free energy at 298.15 K (Hartree): -379.820041
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1455.963952052
Atomization energy at 298.15 K (kcal/mol): -1465.5278167211
Atomization enthalpy at 298.15 K (kcal/mol): -1474.418364233
Atomization free energy at 298.15 K (kcal/mol): -1348.337373426