Molecule SMILES: CC1(O)C2CCC1C=C2
Rotational constants A, B, C (GHz): 2.33706, 1.96806, 1.57994
Dipole moment mu (Debye): 1.429
Isotropic polarizability alpha (Bohr^3): 81.16
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 971.857
Zero-point vibrational energy (Hartree): 0.184066
Internal energy at 0 K (Hartree): -387.09815
Internal energy at 298.15 K (Hartree): -387.090206
Enthalpy at 298.15 K (Hartree): -387.089262
Free energy at 298.15 K (Hartree): -387.129675
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -2043.243977571
Atomization energy at 298.15 K (kcal/mol): -2056.9236737711
Atomization enthalpy at 298.15 K (kcal/mol): -2068.778573799
Atomization free energy at 298.15 K (kcal/mol): -1900.400338847