Molecule SMILES: Cc1cc(oc1N)O
Rotational constants A, B, C (GHz): 3.61567, 1.75424, 1.19755
Dipole moment mu (Debye): 1.872
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 964.5611
Zero-point vibrational energy (Hartree): 0.118333
Internal energy at 0 K (Hartree): -399.829792
Internal energy at 298.15 K (Hartree): -399.821686
Enthalpy at 298.15 K (Hartree): -399.820742
Free energy at 298.15 K (Hartree): -399.86186
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1494.100184018
Atomization energy at 298.15 K (kcal/mol): -1502.345024769
Atomization enthalpy at 298.15 K (kcal/mol): -1510.642576276
Atomization free energy at 298.15 K (kcal/mol): -1393.587674925