Molecule SMILES: O=CC12COC1CC=C2
Rotational constants A, B, C (GHz): 2.81133, 1.54089, 1.25513
Dipole moment mu (Debye): 2.9383
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1027.1604
Zero-point vibrational energy (Hartree): 0.136215
Internal energy at 0 K (Hartree): -421.824451
Internal energy at 298.15 K (Hartree): -421.816797
Enthalpy at 298.15 K (Hartree): -421.815853
Free energy at 298.15 K (Hartree): -421.857051
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1735.5047788451
Atomization energy at 298.15 K (kcal/mol): -1745.8116141701
Atomization enthalpy at 298.15 K (kcal/mol): -1755.294530178
Atomization free energy at 298.15 K (kcal/mol): -1619.821612168