Molecule SMILES: CCC1(CC(C)=O)CO1
Rotational constants A, B, C (GHz): 2.06421, 1.39243, 0.97294
Dipole moment mu (Debye): 2.2946
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1295.6973
Zero-point vibrational energy (Hartree): 0.179403
Internal energy at 0 K (Hartree): -424.234854
Internal energy at 298.15 K (Hartree): -424.224587
Enthalpy at 298.15 K (Hartree): -424.223643
Free energy at 298.15 K (Hartree): -424.27101
Heat capacity at 298.15 K (cal/mol K): 36.947
Atomization energy at 0 K (kcal/mol): -1992.3511151441
Atomization energy at 298.15 K (kcal/mol): -2004.5724804281
Atomization enthalpy at 298.15 K (kcal/mol): -2016.427380456
Atomization free energy at 298.15 K (kcal/mol): -1852.1574469271