Molecule SMILES: CC1C(O)C2CCC=C12
Rotational constants A, B, C (GHz): 2.70199, 1.48031, 1.1832
Dipole moment mu (Debye): 1.0866
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1138.0008
Zero-point vibrational energy (Hartree): 0.183511
Internal energy at 0 K (Hartree): -387.076778
Internal energy at 298.15 K (Hartree): -387.068298
Enthalpy at 298.15 K (Hartree): -387.067354
Free energy at 298.15 K (Hartree): -387.109569
Heat capacity at 298.15 K (cal/mol K): 33.433
Atomization energy at 0 K (kcal/mol): -2029.832855223
Atomization energy at 298.15 K (kcal/mol): -2043.1762065991
Atomization enthalpy at 298.15 K (kcal/mol): -2055.031106627
Atomization free energy at 298.15 K (kcal/mol): -1887.783642893