Molecule SMILES: [O-]C(=O)C1=CC2CC1[NH2+]2
Rotational constants A, B, C (GHz): 3.8797, 1.3042, 1.19988
Dipole moment mu (Debye): 10.9186
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1038.9436
Zero-point vibrational energy (Hartree): 0.125868
Internal energy at 0 K (Hartree): -437.820896
Internal energy at 298.15 K (Hartree): -437.813722
Enthalpy at 298.15 K (Hartree): -437.812778
Free energy at 298.15 K (Hartree): -437.852958
Heat capacity at 298.15 K (cal/mol K): 27.703
Atomization energy at 0 K (kcal/mol): -1584.6698130061
Atomization energy at 298.15 K (kcal/mol): -1594.388672398
Atomization enthalpy at 298.15 K (kcal/mol): -1603.278592401
Atomization free energy at 298.15 K (kcal/mol): -1475.026420454