Molecule SMILES: CCOc1ccc(o1)C
Rotational constants A, B, C (GHz): 4.1483, 0.91029, 0.768
Dipole moment mu (Debye): 1.2231
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1522.8624
Zero-point vibrational energy (Hartree): 0.157864
Internal energy at 0 K (Hartree): -423.060798
Internal energy at 298.15 K (Hartree): -423.051347
Enthalpy at 298.15 K (Hartree): -423.050403
Free energy at 298.15 K (Hartree): -423.096549
Heat capacity at 298.15 K (cal/mol K): 33.62
Atomization energy at 0 K (kcal/mol): -1883.472028554
Atomization energy at 298.15 K (kcal/mol): -1894.4283356941
Atomization enthalpy at 298.15 K (kcal/mol): -1905.097243712
Atomization free energy at 298.15 K (kcal/mol): -1756.3951809641