Molecule SMILES: CC(CC=O)CC1CO1
Rotational constants A, B, C (GHz): 5.32341, 0.64224, 0.60226
Dipole moment mu (Debye): 3.5829
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1818.793
Zero-point vibrational energy (Hartree): 0.179462
Internal energy at 0 K (Hartree): -424.216152
Internal energy at 298.15 K (Hartree): -424.205899
Enthalpy at 298.15 K (Hartree): -424.204955
Free energy at 298.15 K (Hartree): -424.252792
Heat capacity at 298.15 K (cal/mol K): 35.962
Atomization energy at 0 K (kcal/mol): -1980.6154418261
Atomization energy at 298.15 K (kcal/mol): -1992.845592236
Atomization enthalpy at 298.15 K (kcal/mol): -2004.700492264
Atomization free energy at 298.15 K (kcal/mol): -1840.725487965