Molecule SMILES: CC1C(O)CCC1C=O
Rotational constants A, B, C (GHz): 2.24031, 1.41962, 1.14388
Dipole moment mu (Debye): 4.1868
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1176.6834
Zero-point vibrational energy (Hartree): 0.181973
Internal energy at 0 K (Hartree): -424.251881
Internal energy at 298.15 K (Hartree): -424.242386
Enthalpy at 298.15 K (Hartree): -424.241442
Free energy at 298.15 K (Hartree): -424.286573
Heat capacity at 298.15 K (cal/mol K): 35.217
Atomization energy at 0 K (kcal/mol): -2003.0357108871
Atomization energy at 298.15 K (kcal/mol): -2015.741513119
Atomization enthalpy at 298.15 K (kcal/mol): -2027.596413147
Atomization free energy at 298.15 K (kcal/mol): -1861.923369494