Molecule SMILES: CC1C=CC2C3OC3C12
Rotational constants A, B, C (GHz): 2.62612, 1.92507, 1.46173
Dipole moment mu (Debye): 1.663
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 959.9225
Zero-point vibrational energy (Hartree): 0.160502
Internal energy at 0 K (Hartree): -385.85803
Internal energy at 298.15 K (Hartree): -385.850741
Enthalpy at 298.15 K (Hartree): -385.849797
Free energy at 298.15 K (Hartree): -385.88943
Heat capacity at 298.15 K (cal/mol K): 29.642
Atomization energy at 0 K (kcal/mol): -1892.909136405
Atomization energy at 298.15 K (kcal/mol): -1905.2227455121
Atomization enthalpy at 298.15 K (kcal/mol): -1915.89165353
Atomization free energy at 298.15 K (kcal/mol): -1763.3580208281