Molecule SMILES: Cc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 6.79394, 2.13479, 1.64101
Dipole moment mu (Debye): 2.949
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.1921
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 722.6235
Zero-point vibrational energy (Hartree): 0.10294
Internal energy at 0 K (Hartree): -340.683837
Internal energy at 298.15 K (Hartree): -340.677145
Enthalpy at 298.15 K (Hartree): -340.676201
Free energy at 298.15 K (Hartree): -340.714865
Heat capacity at 298.15 K (cal/mol K): 24.217
Atomization energy at 0 K (kcal/mol): -1294.43184029
Atomization energy at 298.15 K (kcal/mol): -1301.78624577
Atomization enthalpy at 298.15 K (kcal/mol): -1308.898432776
Atomization free energy at 298.15 K (kcal/mol): -1209.027237881