Molecule SMILES: OC1CC2=CC3CN3C12
Rotational constants A, B, C (GHz): 2.96159, 1.75844, 1.40904
Dipole moment mu (Debye): 2.7065
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 956.4841
Zero-point vibrational energy (Hartree): 0.148977
Internal energy at 0 K (Hartree): -401.881507
Internal energy at 298.15 K (Hartree): -401.874255
Enthalpy at 298.15 K (Hartree): -401.873311
Free energy at 298.15 K (Hartree): -401.912807
Heat capacity at 298.15 K (cal/mol K): 29.534
Atomization energy at 0 K (kcal/mol): -1759.0369938541
Atomization energy at 298.15 K (kcal/mol): -1770.4846405411
Atomization enthalpy at 298.15 K (kcal/mol): -1780.560552554
Atomization free energy at 298.15 K (kcal/mol): -1635.800501344