Molecule SMILES: CC1=CCC(C)(O)CC1
Rotational constants A, B, C (GHz): 3.19435, 1.14309, 1.03474
Dipole moment mu (Debye): 1.5683
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1301.6966
Zero-point vibrational energy (Hartree): 0.205318
Internal energy at 0 K (Hartree): -388.325639
Internal energy at 298.15 K (Hartree): -388.316066
Enthalpy at 298.15 K (Hartree): -388.315122
Free energy at 298.15 K (Hartree): -388.359147
Heat capacity at 298.15 K (cal/mol K): 37.758
Atomization energy at 0 K (kcal/mol): -2185.6527525581
Atomization energy at 298.15 K (kcal/mol): -2200.0873420851
Atomization enthalpy at 298.15 K (kcal/mol): -2213.128234123
Atomization free energy at 298.15 K (kcal/mol): -2030.6825024091