Molecule SMILES: CCC1(O)CCC1C=O
Rotational constants A, B, C (GHz): 2.02751, 1.39224, 1.10771
Dipole moment mu (Debye): 1.6556
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1230.4681
Zero-point vibrational energy (Hartree): 0.179878
Internal energy at 0 K (Hartree): -424.23041
Internal energy at 298.15 K (Hartree): -424.220435
Enthalpy at 298.15 K (Hartree): -424.219491
Free energy at 298.15 K (Hartree): -424.26551
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -1989.5624651481
Atomization energy at 298.15 K (kcal/mol): -2001.96706306
Atomization enthalpy at 298.15 K (kcal/mol): -2013.821963088
Atomization free energy at 298.15 K (kcal/mol): -1848.706147427