Molecule SMILES: CCC1(CO1)C=O
Rotational constants A, B, C (GHz): 3.08328, 2.76798, 1.75275
Dipole moment mu (Debye): 2.1673
Isotropic polarizability alpha (Bohr^3): 57.86
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 748.6572
Zero-point vibrational energy (Hartree): 0.122833
Internal energy at 0 K (Hartree): -345.646761
Internal energy at 298.15 K (Hartree): -345.639221
Enthalpy at 298.15 K (Hartree): -345.638277
Free energy at 298.15 K (Hartree): -345.678533
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1431.6988065311
Atomization energy at 298.15 K (kcal/mol): -1440.2988173761
Atomization enthalpy at 298.15 K (kcal/mol): -1448.596996392
Atomization free energy at 298.15 K (kcal/mol): -1333.7502992121