Molecule SMILES: CC1(C)C(CO)CC1=O
Rotational constants A, B, C (GHz): 2.32814, 1.19639, 1.03308
Dipole moment mu (Debye): 2.8851
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1281.9192
Zero-point vibrational energy (Hartree): 0.179585
Internal energy at 0 K (Hartree): -424.235874
Internal energy at 298.15 K (Hartree): -424.225609
Enthalpy at 298.15 K (Hartree): -424.224665
Free energy at 298.15 K (Hartree): -424.271104
Heat capacity at 298.15 K (cal/mol K): 37.622
Atomization energy at 0 K (kcal/mol): -1992.9911743241
Atomization energy at 298.15 K (kcal/mol): -2005.2137946261
Atomization enthalpy at 298.15 K (kcal/mol): -2017.0686946541
Atomization free energy at 298.15 K (kcal/mol): -1852.216432773