Molecule SMILES: CC(CO)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.54216, 1.09545, 0.88532
Dipole moment mu (Debye): 3.2899
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1368.7721
Zero-point vibrational energy (Hartree): 0.180246
Internal energy at 0 K (Hartree): -424.220782
Internal energy at 298.15 K (Hartree): -424.210667
Enthalpy at 298.15 K (Hartree): -424.209723
Free energy at 298.15 K (Hartree): -424.255849
Heat capacity at 298.15 K (cal/mol K): 37.202
Atomization energy at 0 K (kcal/mol): -1983.5208084961
Atomization energy at 298.15 K (kcal/mol): -1995.837555148
Atomization enthalpy at 298.15 K (kcal/mol): -2007.692455176
Atomization free energy at 298.15 K (kcal/mol): -1842.643782978