Molecule SMILES: O=CC1C=CC2CN12
Rotational constants A, B, C (GHz): 4.26701, 1.82942, 1.48974
Dipole moment mu (Debye): 2.1035
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 835.9488
Zero-point vibrational energy (Hartree): 0.118971
Internal energy at 0 K (Hartree): -362.641142
Internal energy at 298.15 K (Hartree): -362.634344
Enthalpy at 298.15 K (Hartree): -362.6334
Free energy at 298.15 K (Hartree): -362.672885
Heat capacity at 298.15 K (cal/mol K): 25.234
Atomization energy at 0 K (kcal/mol): -1512.3964639311
Atomization energy at 298.15 K (kcal/mol): -1521.4627139631
Atomization enthalpy at 298.15 K (kcal/mol): -1529.76026547
Atomization free energy at 298.15 K (kcal/mol): -1411.936038085