Molecule SMILES: CC12C3OC1CC=CC23
Rotational constants A, B, C (GHz): 2.58285, 1.7268, 1.62954
Dipole moment mu (Debye): 1.729
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 965.4174
Zero-point vibrational energy (Hartree): 0.160738
Internal energy at 0 K (Hartree): -385.868866
Internal energy at 298.15 K (Hartree): -385.86152
Enthalpy at 298.15 K (Hartree): -385.860576
Free energy at 298.15 K (Hartree): -385.900178
Heat capacity at 298.15 K (cal/mol K): 29.932
Atomization energy at 0 K (kcal/mol): -1899.7088239291
Atomization energy at 298.15 K (kcal/mol): -1911.986665023
Atomization enthalpy at 298.15 K (kcal/mol): -1922.655573041
Atomization free energy at 298.15 K (kcal/mol): -1770.10248756