Molecule SMILES: CC1=CC(=NO1)C1CN1
Rotational constants A, B, C (GHz): 5.77216, 0.9389, 0.86129
Dipole moment mu (Debye): 3.5105
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1351.47
Zero-point vibrational energy (Hartree): 0.136864
Internal energy at 0 K (Hartree): -417.985566
Internal energy at 298.15 K (Hartree): -417.977362
Enthalpy at 298.15 K (Hartree): -417.976418
Free energy at 298.15 K (Hartree): -418.019219
Heat capacity at 298.15 K (cal/mol K): 29.744
Atomization energy at 0 K (kcal/mol): -1675.730781541
Atomization energy at 298.15 K (kcal/mol): -1685.6918594071
Atomization enthalpy at 298.15 K (kcal/mol): -1695.1747754151
Atomization free energy at 298.15 K (kcal/mol): -1560.3481916751