Molecule SMILES: CCC1(C)C=CCC1=O
Rotational constants A, B, C (GHz): 2.32272, 1.41552, 1.16796
Dipole moment mu (Debye): 2.4099
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1189.9588
Zero-point vibrational energy (Hartree): 0.181323
Internal energy at 0 K (Hartree): -387.131203
Internal energy at 298.15 K (Hartree): -387.121745
Enthalpy at 298.15 K (Hartree): -387.120801
Free energy at 298.15 K (Hartree): -387.165505
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -2063.9850325481
Atomization energy at 298.15 K (kcal/mol): -2076.7146801221
Atomization enthalpy at 298.15 K (kcal/mol): -2088.56958015
Atomization free energy at 298.15 K (kcal/mol): -1922.8839863171