Molecule SMILES: CC1CC2=NON=C2N1
Rotational constants A, B, C (GHz): 3.83793, 1.37046, 1.15252
Dipole moment mu (Debye): 5.5731
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1054.9381
Zero-point vibrational energy (Hartree): 0.126195
Internal energy at 0 K (Hartree): -434.028473
Internal energy at 298.15 K (Hartree): -434.021269
Enthalpy at 298.15 K (Hartree): -434.020324
Free energy at 298.15 K (Hartree): -434.06021
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1554.0511388601
Atomization energy at 298.15 K (kcal/mol): -1563.7505454731
Atomization enthalpy at 298.15 K (kcal/mol): -1572.6398379671
Atomization free energy at 298.15 K (kcal/mol): -1443.843615717