Molecule SMILES: CCCc1cocc1C
Rotational constants A, B, C (GHz): 2.9863, 0.99071, 0.79359
Dipole moment mu (Debye): 1.0295
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1500.8571
Zero-point vibrational energy (Hartree): 0.182181
Internal energy at 0 K (Hartree): -387.133831
Internal energy at 298.15 K (Hartree): -387.12421
Enthalpy at 298.15 K (Hartree): -387.123266
Free energy at 298.15 K (Hartree): -387.168983
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -2065.6341262
Atomization energy at 298.15 K (kcal/mol): -2078.2614898071
Atomization enthalpy at 298.15 K (kcal/mol): -2090.116389835
Atomization free energy at 298.15 K (kcal/mol): -1925.0664626191