Molecule SMILES: CCC(=O)C1CO1
Rotational constants A, B, C (GHz): 5.13818, 1.77735, 1.47382
Dipole moment mu (Debye): 1.9443
Isotropic polarizability alpha (Bohr^3): 57.64
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 842.7333
Zero-point vibrational energy (Hartree): 0.123043
Internal energy at 0 K (Hartree): -345.650717
Internal energy at 298.15 K (Hartree): -345.64309
Enthalpy at 298.15 K (Hartree): -345.642146
Free energy at 298.15 K (Hartree): -345.6831
Heat capacity at 298.15 K (cal/mol K): 26.323
Atomization energy at 0 K (kcal/mol): -1434.181232135
Atomization energy at 298.15 K (kcal/mol): -1442.726649697
Atomization enthalpy at 298.15 K (kcal/mol): -1451.024828713
Atomization free energy at 298.15 K (kcal/mol): -1336.6161328151