Molecule SMILES: c1c[nH]c2c1CCC2=O
Rotational constants A, B, C (GHz): 3.06149, 1.66762, 1.09406
Dipole moment mu (Debye): 3.1046
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1047.4868
Zero-point vibrational energy (Hartree): 0.127936
Internal energy at 0 K (Hartree): -400.824582
Internal energy at 298.15 K (Hartree): -400.817611
Enthalpy at 298.15 K (Hartree): -400.816667
Free energy at 298.15 K (Hartree): -400.856127
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1723.6586639431
Atomization energy at 298.15 K (kcal/mol): -1733.5055351711
Atomization enthalpy at 298.15 K (kcal/mol): -1742.395455174
Atomization free energy at 298.15 K (kcal/mol): -1613.9468729101