Molecule SMILES: CC1C=CC2C3OC2C13
Rotational constants A, B, C (GHz): 3.04749, 1.65832, 1.28058
Dipole moment mu (Debye): 2.0764
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1022.5199
Zero-point vibrational energy (Hartree): 0.160924
Internal energy at 0 K (Hartree): -385.835658
Internal energy at 298.15 K (Hartree): -385.828583
Enthalpy at 298.15 K (Hartree): -385.827639
Free energy at 298.15 K (Hartree): -385.866863
Heat capacity at 298.15 K (cal/mol K): 29.246
Atomization energy at 0 K (kcal/mol): -1878.8705050571
Atomization energy at 298.15 K (kcal/mol): -1891.3184010901
Atomization enthalpy at 298.15 K (kcal/mol): -1901.987309108
Atomization free energy at 298.15 K (kcal/mol): -1749.1970252251