Molecule SMILES: CCOC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.50803, 0.9474, 0.92887
Dipole moment mu (Debye): 0.9816
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1378.3863
Zero-point vibrational energy (Hartree): 0.183012
Internal energy at 0 K (Hartree): -387.051253
Internal energy at 298.15 K (Hartree): -387.042857
Enthalpy at 298.15 K (Hartree): -387.041913
Free energy at 298.15 K (Hartree): -387.084801
Heat capacity at 298.15 K (cal/mol K): 32.524
Atomization energy at 0 K (kcal/mol): -2013.815687998
Atomization energy at 298.15 K (kcal/mol): -2027.2117501301
Atomization enthalpy at 298.15 K (kcal/mol): -2039.066650158
Atomization free energy at 298.15 K (kcal/mol): -1872.241499981