Molecule SMILES: CC(CC(C)=O)C1CO1
Rotational constants A, B, C (GHz): 3.09765, 0.85437, 0.76254
Dipole moment mu (Debye): 2.0974
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1572.6698
Zero-point vibrational energy (Hartree): 0.178984
Internal energy at 0 K (Hartree): -424.23165
Internal energy at 298.15 K (Hartree): -424.221172
Enthalpy at 298.15 K (Hartree): -424.220228
Free energy at 298.15 K (Hartree): -424.268371
Heat capacity at 298.15 K (cal/mol K): 36.892
Atomization energy at 0 K (kcal/mol): -1990.3405763081
Atomization energy at 298.15 K (kcal/mol): -2002.4295371931
Atomization enthalpy at 298.15 K (kcal/mol): -2014.2844372211
Atomization free energy at 298.15 K (kcal/mol): -1850.5014506761