Molecule SMILES: OC1CC2C=CC3C1N23
Rotational constants A, B, C (GHz): 2.5589, 1.91204, 1.86953
Dipole moment mu (Debye): 1.2463
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 870.6236
Zero-point vibrational energy (Hartree): 0.151051
Internal energy at 0 K (Hartree): -401.930185
Internal energy at 298.15 K (Hartree): -401.923563
Enthalpy at 298.15 K (Hartree): -401.922619
Free energy at 298.15 K (Hartree): -401.960779
Heat capacity at 298.15 K (cal/mol K): 27.963
Atomization energy at 0 K (kcal/mol): -1789.5828769561
Atomization energy at 298.15 K (kcal/mol): -1801.4258543131
Atomization enthalpy at 298.15 K (kcal/mol): -1811.501766326
Atomization free energy at 298.15 K (kcal/mol): -1665.9033630921