Molecule SMILES: CCC(C)(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.24856, 1.2656, 1.16155
Dipole moment mu (Debye): 3.4554
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1228.5051
Zero-point vibrational energy (Hartree): 0.179022
Internal energy at 0 K (Hartree): -424.213534
Internal energy at 298.15 K (Hartree): -424.203203
Enthalpy at 298.15 K (Hartree): -424.202259
Free energy at 298.15 K (Hartree): -424.249296
Heat capacity at 298.15 K (cal/mol K): 37.096
Atomization energy at 0 K (kcal/mol): -1978.9726232641
Atomization energy at 298.15 K (kcal/mol): -1991.153827972
Atomization enthalpy at 298.15 K (kcal/mol): -2003.0087280001
Atomization free energy at 298.15 K (kcal/mol): -1838.5317165011