Molecule SMILES: Cc1cc([nH]c1N)O
Rotational constants A, B, C (GHz): 3.59321, 1.69495, 1.16718
Dipole moment mu (Debye): 0.4033
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.1719
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 995.8641
Zero-point vibrational energy (Hartree): 0.130622
Internal energy at 0 K (Hartree): -379.953488
Internal energy at 298.15 K (Hartree): -379.944877
Enthalpy at 298.15 K (Hartree): -379.943933
Free energy at 298.15 K (Hartree): -379.986192
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1559.449598787
Atomization energy at 298.15 K (kcal/mol): -1568.266100237
Atomization enthalpy at 298.15 K (kcal/mol): -1577.156647749
Atomization free energy at 298.15 K (kcal/mol): -1452.5986212851