Molecule SMILES: Cc1c[nH]nc1O
Rotational constants A, B, C (GHz): 3.81551, 3.30458, 1.79043
Dipole moment mu (Debye): 1.9014
Isotropic polarizability alpha (Bohr^3): 55.4
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 669.7796
Zero-point vibrational energy (Hartree): 0.103164
Internal energy at 0 K (Hartree): -340.663379
Internal energy at 298.15 K (Hartree): -340.656699
Enthalpy at 298.15 K (Hartree): -340.655755
Free energy at 298.15 K (Hartree): -340.694003
Heat capacity at 298.15 K (cal/mol K): 24.129
Atomization energy at 0 K (kcal/mol): -1281.594261168
Atomization energy at 298.15 K (kcal/mol): -1288.956196756
Atomization enthalpy at 298.15 K (kcal/mol): -1296.068383762
Atomization free energy at 298.15 K (kcal/mol): -1195.936145123