Molecule SMILES: CCC1(C)C=CCC1O
Rotational constants A, B, C (GHz): 2.39749, 1.3334, 1.16243
Dipole moment mu (Debye): 1.359
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1227.3387
Zero-point vibrational energy (Hartree): 0.205218
Internal energy at 0 K (Hartree): -388.305922
Internal energy at 298.15 K (Hartree): -388.296228
Enthalpy at 298.15 K (Hartree): -388.295284
Free energy at 298.15 K (Hartree): -388.33987
Heat capacity at 298.15 K (cal/mol K): 37.787
Atomization energy at 0 K (kcal/mol): -2173.2801576051
Atomization energy at 298.15 K (kcal/mol): -2187.6388185431
Atomization enthalpy at 298.15 K (kcal/mol): -2200.679710581
Atomization free energy at 298.15 K (kcal/mol): -2018.5860114161