Molecule SMILES: CCC1C(=O)CCC1=O
Rotational constants A, B, C (GHz): 2.14549, 1.53446, 0.94936
Dipole moment mu (Debye): 2.0579
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1246.4786
Zero-point vibrational energy (Hartree): 0.157738
Internal energy at 0 K (Hartree): -423.086255
Internal energy at 298.15 K (Hartree): -423.07706
Enthalpy at 298.15 K (Hartree): -423.076116
Free energy at 298.15 K (Hartree): -423.121354
Heat capacity at 298.15 K (cal/mol K): 33.258
Atomization energy at 0 K (kcal/mol): -1899.4465251671
Atomization energy at 298.15 K (kcal/mol): -1910.5634746111
Atomization enthalpy at 298.15 K (kcal/mol): -1921.2323826291
Atomization free energy at 298.15 K (kcal/mol): -1771.960541709