Molecule SMILES: [O-]C1=COC=CC1=[NH2+]
Rotational constants A, B, C (GHz): 3.60478, 2.27151, 1.39345
Dipole moment mu (Debye): 4.8714
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.1837
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1364
Electronic spatial extent r2 (Bohr^2): 811.5353
Zero-point vibrational energy (Hartree): 0.097043
Internal energy at 0 K (Hartree): -398.628657
Internal energy at 298.15 K (Hartree): -398.622157
Enthalpy at 298.15 K (Hartree): -398.621213
Free energy at 298.15 K (Hartree): -398.659028
Heat capacity at 298.15 K (cal/mol K): 25.228
Atomization energy at 0 K (kcal/mol): -1368.228781217
Atomization energy at 298.15 K (kcal/mol): -1375.704295934
Atomization enthalpy at 298.15 K (kcal/mol): -1382.815855431
Atomization free energy at 298.15 K (kcal/mol): -1280.022351123