Molecule SMILES: CCOc1c[nH]cc1C
Rotational constants A, B, C (GHz): 3.04605, 1.07556, 0.80688
Dipole moment mu (Debye): 2.0968
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1447.6091
Zero-point vibrational energy (Hartree): 0.170381
Internal energy at 0 K (Hartree): -403.183773
Internal energy at 298.15 K (Hartree): -403.173989
Enthalpy at 298.15 K (Hartree): -403.173045
Free energy at 298.15 K (Hartree): -403.218815
Heat capacity at 298.15 K (cal/mol K): 35.44
Atomization energy at 0 K (kcal/mol): -1948.369009334
Atomization energy at 298.15 K (kcal/mol): -1960.004908721
Atomization enthalpy at 298.15 K (kcal/mol): -1971.266812744
Atomization free energy at 298.15 K (kcal/mol): -1814.10969373