Molecule SMILES: CCOc1cc(on1)C
Rotational constants A, B, C (GHz): 6.70282, 0.79298, 0.71863
Dipole moment mu (Debye): 1.7842
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1593.2786
Zero-point vibrational energy (Hartree): 0.146405
Internal energy at 0 K (Hartree): -439.092188
Internal energy at 298.15 K (Hartree): -439.08301
Enthalpy at 298.15 K (Hartree): -439.082066
Free energy at 298.15 K (Hartree): -439.126877
Heat capacity at 298.15 K (cal/mol K): 32.515
Atomization energy at 0 K (kcal/mol): -1754.5653647201
Atomization energy at 298.15 K (kcal/mol): -1764.8038015641
Atomization enthalpy at 298.15 K (kcal/mol): -1774.879713577
Atomization free energy at 298.15 K (kcal/mol): -1633.199476539