Molecule SMILES: CC1CN1C1=CC=NO1
Rotational constants A, B, C (GHz): 3.7168, 1.22819, 1.08156
Dipole moment mu (Debye): 3.6736
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1141.8318
Zero-point vibrational energy (Hartree): 0.136379
Internal energy at 0 K (Hartree): -417.976091
Internal energy at 298.15 K (Hartree): -417.968155
Enthalpy at 298.15 K (Hartree): -417.967211
Free energy at 298.15 K (Hartree): -418.009341
Heat capacity at 298.15 K (cal/mol K): 29.498
Atomization energy at 0 K (kcal/mol): -1669.7851337661
Atomization energy at 298.15 K (kcal/mol): -1679.9143840441
Atomization enthalpy at 298.15 K (kcal/mol): -1689.397300052
Atomization free energy at 298.15 K (kcal/mol): -1554.1496577731