Molecule SMILES: O=CC1CC2=CC=CN12
Rotational constants A, B, C (GHz): 3.45837, 1.40659, 1.11228
Dipole moment mu (Debye): 3.0027
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.166
Electronic spatial extent r2 (Bohr^2): 1072.8511
Zero-point vibrational energy (Hartree): 0.125169
Internal energy at 0 K (Hartree): -400.752972
Internal energy at 298.15 K (Hartree): -400.745443
Enthalpy at 298.15 K (Hartree): -400.744499
Free energy at 298.15 K (Hartree): -400.786009
Heat capacity at 298.15 K (cal/mol K): 27.799
Atomization energy at 0 K (kcal/mol): -1678.7227444531
Atomization energy at 298.15 K (kcal/mol): -1688.2194656591
Atomization enthalpy at 298.15 K (kcal/mol): -1697.109385662
Atomization free energy at 298.15 K (kcal/mol): -1569.947196848