Molecule SMILES: CC(C)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.5102, 1.95855, 1.39125
Dipole moment mu (Debye): 2.14
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 962.9929
Zero-point vibrational energy (Hartree): 0.151094
Internal energy at 0 K (Hartree): -384.934697
Internal energy at 298.15 K (Hartree): -384.925944
Enthalpy at 298.15 K (Hartree): -384.924999
Free energy at 298.15 K (Hartree): -384.967832
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1708.1905670931
Atomization energy at 298.15 K (kcal/mol): -1718.6956952621
Atomization enthalpy at 298.15 K (kcal/mol): -1728.771607275
Atomization free energy at 298.15 K (kcal/mol): -1588.599274364