Molecule SMILES: Cc1cc(c([nH]1)N)O
Rotational constants A, B, C (GHz): 3.64267, 1.68409, 1.16712
Dipole moment mu (Debye): 0.8037
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.1731
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1003.1941
Zero-point vibrational energy (Hartree): 0.130511
Internal energy at 0 K (Hartree): -379.952367
Internal energy at 298.15 K (Hartree): -379.943554
Enthalpy at 298.15 K (Hartree): -379.942609
Free energy at 298.15 K (Hartree): -379.985664
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1558.746161198
Atomization energy at 298.15 K (kcal/mol): -1567.4359058301
Atomization enthalpy at 298.15 K (kcal/mol): -1576.325825833
Atomization free energy at 298.15 K (kcal/mol): -1452.267296533