Molecule SMILES: CC1CN1C1=NC=NO1
Rotational constants A, B, C (GHz): 3.76792, 1.28599, 1.11028
Dipole moment mu (Debye): 3.3069
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1098.5846
Zero-point vibrational energy (Hartree): 0.125288
Internal energy at 0 K (Hartree): -434.044377
Internal energy at 298.15 K (Hartree): -434.036681
Enthalpy at 298.15 K (Hartree): -434.035737
Free energy at 298.15 K (Hartree): -434.077198
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1564.031041996
Atomization energy at 298.15 K (kcal/mol): -1573.421714181
Atomization enthalpy at 298.15 K (kcal/mol): -1582.311634184
Atomization free energy at 298.15 K (kcal/mol): -1454.503738609