Molecule SMILES: O=CCOC1CC=CC1
Rotational constants A, B, C (GHz): 4.73189, 0.74434, 0.70612
Dipole moment mu (Debye): 2.9213
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1601.472
Zero-point vibrational energy (Hartree): 0.157545
Internal energy at 0 K (Hartree): -423.032858
Internal energy at 298.15 K (Hartree): -423.02377
Enthalpy at 298.15 K (Hartree): -423.022825
Free energy at 298.15 K (Hartree): -423.06848
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1865.939427094
Atomization energy at 298.15 K (kcal/mol): -1877.123520001
Atomization enthalpy at 298.15 K (kcal/mol): -1887.79180051
Atomization free energy at 298.15 K (kcal/mol): -1738.7816308431