Molecule SMILES: CCOc1c[nH]cc1O
Rotational constants A, B, C (GHz): 3.19709, 1.07505, 0.81273
Dipole moment mu (Debye): 2.7269
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1394.8695
Zero-point vibrational energy (Hartree): 0.14698
Internal energy at 0 K (Hartree): -439.104697
Internal energy at 298.15 K (Hartree): -439.095215
Enthalpy at 298.15 K (Hartree): -439.09427
Free energy at 298.15 K (Hartree): -439.139383
Heat capacity at 298.15 K (cal/mol K): 34.394
Atomization energy at 0 K (kcal/mol): -1762.414874801
Atomization energy at 298.15 K (kcal/mol): -1772.4625489091
Atomization enthalpy at 298.15 K (kcal/mol): -1782.537833413
Atomization free energy at 298.15 K (kcal/mol): -1641.047104093