Molecule SMILES: COCC(=O)C1CCC1
Rotational constants A, B, C (GHz): 2.73954, 1.01412, 0.80308
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1493.8043
Zero-point vibrational energy (Hartree): 0.18066
Internal energy at 0 K (Hartree): -424.219622
Internal energy at 298.15 K (Hartree): -424.209565
Enthalpy at 298.15 K (Hartree): -424.208621
Free energy at 298.15 K (Hartree): -424.256469
Heat capacity at 298.15 K (cal/mol K): 35.014
Atomization energy at 0 K (kcal/mol): -1982.7928980561
Atomization energy at 298.15 K (kcal/mol): -1995.1460402301
Atomization enthalpy at 298.15 K (kcal/mol): -2007.000940258
Atomization free energy at 298.15 K (kcal/mol): -1843.032838558