Molecule SMILES: Cn1cc(cc1O)N
Rotational constants A, B, C (GHz): 3.97852, 1.67187, 1.18826
Dipole moment mu (Debye): 1.1093
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.1611
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 980.7245
Zero-point vibrational energy (Hartree): 0.130642
Internal energy at 0 K (Hartree): -379.943228
Internal energy at 298.15 K (Hartree): -379.93459
Enthalpy at 298.15 K (Hartree): -379.933646
Free energy at 298.15 K (Hartree): -379.976293
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1553.011356447
Atomization energy at 298.15 K (kcal/mol): -1561.810915154
Atomization enthalpy at 298.15 K (kcal/mol): -1570.701462666
Atomization free energy at 298.15 K (kcal/mol): -1446.386909694