Molecule SMILES: CC(O)C12CC1CC=C2
Rotational constants A, B, C (GHz): 3.11682, 1.28262, 1.07621
Dipole moment mu (Debye): 1.2295
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1201.8871
Zero-point vibrational energy (Hartree): 0.182645
Internal energy at 0 K (Hartree): -387.089645
Internal energy at 298.15 K (Hartree): -387.080898
Enthalpy at 298.15 K (Hartree): -387.079954
Free energy at 298.15 K (Hartree): -387.12274
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -2037.9070135261
Atomization energy at 298.15 K (kcal/mol): -2051.082819999
Atomization enthalpy at 298.15 K (kcal/mol): -2062.937720027
Atomization free energy at 298.15 K (kcal/mol): -1896.048563932