Molecule SMILES: CCOc1c(c[nH]n1)C
Rotational constants A, B, C (GHz): 3.08514, 1.10416, 0.82566
Dipole moment mu (Debye): 1.4247
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1408.7459
Zero-point vibrational energy (Hartree): 0.159289
Internal energy at 0 K (Hartree): -419.234918
Internal energy at 298.15 K (Hartree): -419.225368
Enthalpy at 298.15 K (Hartree): -419.224423
Free energy at 298.15 K (Hartree): -419.270014
Heat capacity at 298.15 K (cal/mol K): 33.896
Atomization energy at 0 K (kcal/mol): -1831.858785795
Atomization energy at 298.15 K (kcal/mol): -1842.752342035
Atomization enthalpy at 298.15 K (kcal/mol): -1853.420622544
Atomization free energy at 298.15 K (kcal/mol): -1704.010729644