Molecule SMILES: CC1(CO)CCC1=O
Rotational constants A, B, C (GHz): 2.76876, 1.90205, 1.53111
Dipole moment mu (Debye): 3.1629
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 915.8509
Zero-point vibrational energy (Hartree): 0.15251
Internal energy at 0 K (Hartree): -384.950856
Internal energy at 298.15 K (Hartree): -384.942404
Enthalpy at 298.15 K (Hartree): -384.94146
Free energy at 298.15 K (Hartree): -384.983635
Heat capacity at 298.15 K (cal/mol K): 31.33
Atomization energy at 0 K (kcal/mol): -1718.330485024
Atomization energy at 298.15 K (kcal/mol): -1729.024493402
Atomization enthalpy at 298.15 K (kcal/mol): -1739.101032924
Atomization free energy at 298.15 K (kcal/mol): -1598.515799091