Molecule SMILES: COC1COCC=CC1
Rotational constants A, B, C (GHz): 3.04161, 1.14153, 0.88218
Dipole moment mu (Debye): 0.2732
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1353.6572
Zero-point vibrational energy (Hartree): 0.182816
Internal energy at 0 K (Hartree): -424.210797
Internal energy at 298.15 K (Hartree): -424.201672
Enthalpy at 298.15 K (Hartree): -424.200728
Free energy at 298.15 K (Hartree): -424.245096
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1977.2551311311
Atomization energy at 298.15 K (kcal/mol): -1990.193111693
Atomization enthalpy at 298.15 K (kcal/mol): -2002.0480117211
Atomization free energy at 298.15 K (kcal/mol): -1835.896178701