Molecule SMILES: CC1C(O)C1CCC=O
Rotational constants A, B, C (GHz): 3.37571, 0.73158, 0.69303
Dipole moment mu (Debye): 4.2996
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1688.2274
Zero-point vibrational energy (Hartree): 0.17982
Internal energy at 0 K (Hartree): -424.219066
Internal energy at 298.15 K (Hartree): -424.208582
Enthalpy at 298.15 K (Hartree): -424.207638
Free energy at 298.15 K (Hartree): -424.255883
Heat capacity at 298.15 K (cal/mol K): 36.961
Atomization energy at 0 K (kcal/mol): -1982.4440030521
Atomization energy at 298.15 K (kcal/mol): -1994.529198883
Atomization enthalpy at 298.15 K (kcal/mol): -2006.384098911
Atomization free energy at 298.15 K (kcal/mol): -1842.665118284