Molecule SMILES: COCC1C=CC2CN12
Rotational constants A, B, C (GHz): 4.09318, 0.98499, 0.8745
Dipole moment mu (Debye): 1.5076
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1377.936
Zero-point vibrational energy (Hartree): 0.171329
Internal energy at 0 K (Hartree): -403.109132
Internal energy at 298.15 K (Hartree): -403.100556
Enthalpy at 298.15 K (Hartree): -403.099612
Free energy at 298.15 K (Hartree): -403.142866
Heat capacity at 298.15 K (cal/mol K): 32.063
Atomization energy at 0 K (kcal/mol): -1901.5311100651
Atomization energy at 298.15 K (kcal/mol): -1913.9250403241
Atomization enthalpy at 298.15 K (kcal/mol): -1925.186944347
Atomization free energy at 298.15 K (kcal/mol): -1766.4510126891