Molecule SMILES: O=CC12C=CC3CN1C23
Rotational constants A, B, C (GHz): 3.69861, 1.52674, 1.25668
Dipole moment mu (Debye): 3.6694
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 981.493
Zero-point vibrational energy (Hartree): 0.125202
Internal energy at 0 K (Hartree): -400.708231
Internal energy at 298.15 K (Hartree): -400.701406
Enthalpy at 298.15 K (Hartree): -400.700462
Free energy at 298.15 K (Hartree): -400.739431
Heat capacity at 298.15 K (cal/mol K): 27.148
Atomization energy at 0 K (kcal/mol): -1650.6473642841
Atomization energy at 298.15 K (kcal/mol): -1660.5858518261
Atomization enthalpy at 298.15 K (kcal/mol): -1669.475771829
Atomization free energy at 298.15 K (kcal/mol): -1540.7190826461