Molecule SMILES: Cc1[nH]c(c(n1)OC)O
Rotational constants A, B, C (GHz): 2.31132, 1.45178, 0.90177
Dipole moment mu (Debye): 1.4294
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.1689
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1267.8802
Zero-point vibrational energy (Hartree): 0.134796
Internal energy at 0 K (Hartree): -455.174539
Internal energy at 298.15 K (Hartree): -455.164738
Enthalpy at 298.15 K (Hartree): -455.163794
Free energy at 298.15 K (Hartree): -455.21156
Heat capacity at 298.15 K (cal/mol K): 33.847
Atomization energy at 0 K (kcal/mol): -1657.637187035
Atomization energy at 298.15 K (kcal/mol): -1666.595505519
Atomization enthalpy at 298.15 K (kcal/mol): -1676.078421527
Atomization free energy at 298.15 K (kcal/mol): -1544.112023809