Molecule SMILES: O=C1C2CC3C=CC1N23
Rotational constants A, B, C (GHz): 2.87849, 1.98738, 1.51979
Dipole moment mu (Debye): 2.3956
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 880.461
Zero-point vibrational energy (Hartree): 0.126674
Internal energy at 0 K (Hartree): -400.73093
Internal energy at 298.15 K (Hartree): -400.724563
Enthalpy at 298.15 K (Hartree): -400.723618
Free energy at 298.15 K (Hartree): -400.76163
Heat capacity at 298.15 K (cal/mol K): 25.768
Atomization energy at 0 K (kcal/mol): -1664.8911910751
Atomization energy at 298.15 K (kcal/mol): -1675.117077739
Atomization enthalpy at 298.15 K (kcal/mol): -1684.006370233
Atomization free energy at 298.15 K (kcal/mol): -1554.6491549371