Molecule SMILES: Cn1cc(c(n1)O)OC
Rotational constants A, B, C (GHz): 2.47892, 1.38786, 0.90035
Dipole moment mu (Debye): 2.996
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1268.7876
Zero-point vibrational energy (Hartree): 0.135659
Internal energy at 0 K (Hartree): -455.146099
Internal energy at 298.15 K (Hartree): -455.136958
Enthalpy at 298.15 K (Hartree): -455.136014
Free energy at 298.15 K (Hartree): -455.180299
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1639.790831075
Atomization energy at 298.15 K (kcal/mol): -1649.163305499
Atomization enthalpy at 298.15 K (kcal/mol): -1658.646221507
Atomization free energy at 298.15 K (kcal/mol): -1524.49546496