Molecule SMILES: CC1CC(CO)C=C1C
Rotational constants A, B, C (GHz): 2.84052, 0.99881, 0.79811
Dipole moment mu (Debye): 1.9077
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1513.4641
Zero-point vibrational energy (Hartree): 0.205151
Internal energy at 0 K (Hartree): -388.311927
Internal energy at 298.15 K (Hartree): -388.301823
Enthalpy at 298.15 K (Hartree): -388.300878
Free energy at 298.15 K (Hartree): -388.347038
Heat capacity at 298.15 K (cal/mol K): 37.764
Atomization energy at 0 K (kcal/mol): -2177.0483491501
Atomization energy at 298.15 K (kcal/mol): -2191.1497313981
Atomization enthalpy at 298.15 K (kcal/mol): -2204.189995927
Atomization free energy at 298.15 K (kcal/mol): -2023.0839959281