Molecule SMILES: CCOc1cc[nH]c1C
Rotational constants A, B, C (GHz): 3.11898, 1.06239, 0.80443
Dipole moment mu (Debye): 1.1394
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0497
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1452.1208
Zero-point vibrational energy (Hartree): 0.17038
Internal energy at 0 K (Hartree): -403.184354
Internal energy at 298.15 K (Hartree): -403.174577
Enthalpy at 298.15 K (Hartree): -403.173633
Free energy at 298.15 K (Hartree): -403.219777
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -1948.7335920631
Atomization energy at 298.15 K (kcal/mol): -1960.373884013
Atomization enthalpy at 298.15 K (kcal/mol): -1971.635788036
Atomization free energy at 298.15 K (kcal/mol): -1814.7133573881