Molecule SMILES: O=CC12CC(CC=C1)O2
Rotational constants A, B, C (GHz): 3.44594, 1.46091, 1.22005
Dipole moment mu (Debye): 3.0327
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1027.281
Zero-point vibrational energy (Hartree): 0.136292
Internal energy at 0 K (Hartree): -421.818523
Internal energy at 298.15 K (Hartree): -421.811208
Enthalpy at 298.15 K (Hartree): -421.810264
Free energy at 298.15 K (Hartree): -421.850235
Heat capacity at 298.15 K (cal/mol K): 28.791
Atomization energy at 0 K (kcal/mol): -1731.7849054931
Atomization energy at 298.15 K (kcal/mol): -1742.3044663691
Atomization enthalpy at 298.15 K (kcal/mol): -1751.787382377
Atomization free energy at 298.15 K (kcal/mol): -1615.5445108241