Molecule SMILES: O=C1CC2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.1755, 1.86483, 1.51094
Dipole moment mu (Debye): 2.7377
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 879.6043
Zero-point vibrational energy (Hartree): 0.126869
Internal energy at 0 K (Hartree): -400.754013
Internal energy at 298.15 K (Hartree): -400.747693
Enthalpy at 298.15 K (Hartree): -400.746749
Free energy at 298.15 K (Hartree): -400.784642
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1679.3759813221
Atomization energy at 298.15 K (kcal/mol): -1689.6313609091
Atomization enthalpy at 298.15 K (kcal/mol): -1698.521280912
Atomization free energy at 298.15 K (kcal/mol): -1569.089392045