Molecule SMILES: CCC1CC(CO)C1=O
Rotational constants A, B, C (GHz): 3.24505, 0.9791, 0.81709
Dipole moment mu (Debye): 3.2995
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1463.268
Zero-point vibrational energy (Hartree): 0.18144
Internal energy at 0 K (Hartree): -424.23945
Internal energy at 298.15 K (Hartree): -424.229679
Enthalpy at 298.15 K (Hartree): -424.228735
Free energy at 298.15 K (Hartree): -424.274612
Heat capacity at 298.15 K (cal/mol K): 35.712
Atomization energy at 0 K (kcal/mol): -1995.235146508
Atomization energy at 298.15 K (kcal/mol): -2007.7677562561
Atomization enthalpy at 298.15 K (kcal/mol): -2019.622656284
Atomization free energy at 298.15 K (kcal/mol): -1854.4177343451