Molecule SMILES: CC12COC3C1C=CC23
Rotational constants A, B, C (GHz): 2.66448, 2.06348, 1.52838
Dipole moment mu (Debye): 1.341
Isotropic polarizability alpha (Bohr^3): 78.93
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 924.2002
Zero-point vibrational energy (Hartree): 0.161096
Internal energy at 0 K (Hartree): -385.866143
Internal energy at 298.15 K (Hartree): -385.859236
Enthalpy at 298.15 K (Hartree): -385.858292
Free energy at 298.15 K (Hartree): -385.89682
Heat capacity at 298.15 K (cal/mol K): 29.299
Atomization energy at 0 K (kcal/mol): -1898.0001169221
Atomization energy at 298.15 K (kcal/mol): -1910.553434467
Atomization enthalpy at 298.15 K (kcal/mol): -1921.222342485
Atomization free energy at 298.15 K (kcal/mol): -1767.995312338