Molecule SMILES: Cc1[nH]c(c(n1)O)OC
Rotational constants A, B, C (GHz): 3.12653, 1.23297, 0.9145
Dipole moment mu (Debye): 2.1832
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.1765
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1267.4361
Zero-point vibrational energy (Hartree): 0.135186
Internal energy at 0 K (Hartree): -455.175138
Internal energy at 298.15 K (Hartree): -455.165625
Enthalpy at 298.15 K (Hartree): -455.164681
Free energy at 298.15 K (Hartree): -455.210003
Heat capacity at 298.15 K (cal/mol K): 33.57
Atomization energy at 0 K (kcal/mol): -1658.0130649261
Atomization energy at 298.15 K (kcal/mol): -1667.152106002
Atomization enthalpy at 298.15 K (kcal/mol): -1676.63502201
Atomization free energy at 298.15 K (kcal/mol): -1543.134992296