Molecule SMILES: CCOc1cc([nH]c1)C
Rotational constants A, B, C (GHz): 6.10425, 0.77173, 0.69404
Dipole moment mu (Debye): 2.2402
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.181
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1667.6847
Zero-point vibrational energy (Hartree): 0.17032
Internal energy at 0 K (Hartree): -403.185463
Internal energy at 298.15 K (Hartree): -403.175698
Enthalpy at 298.15 K (Hartree): -403.174754
Free energy at 298.15 K (Hartree): -403.220526
Heat capacity at 298.15 K (cal/mol K): 35.365
Atomization energy at 0 K (kcal/mol): -1949.4294995441
Atomization energy at 298.15 K (kcal/mol): -1961.077321602
Atomization enthalpy at 298.15 K (kcal/mol): -1972.339225625
Atomization free energy at 298.15 K (kcal/mol): -1815.183361629