Molecule SMILES: CC1(O)CC=C2CCC12
Rotational constants A, B, C (GHz): 2.65389, 1.50483, 1.23985
Dipole moment mu (Debye): 1.2768
Isotropic polarizability alpha (Bohr^3): 84.5
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1109.4422
Zero-point vibrational energy (Hartree): 0.18255
Internal energy at 0 K (Hartree): -387.07654
Internal energy at 298.15 K (Hartree): -387.068091
Enthalpy at 298.15 K (Hartree): -387.067147
Free energy at 298.15 K (Hartree): -387.108936
Heat capacity at 298.15 K (cal/mol K): 34.245
Atomization energy at 0 K (kcal/mol): -2029.6835080811
Atomization energy at 298.15 K (kcal/mol): -2043.046312236
Atomization enthalpy at 298.15 K (kcal/mol): -2054.901212264
Atomization free energy at 298.15 K (kcal/mol): -1887.386429696