Molecule SMILES: C1CC1(CCCC=O)O
Rotational constants A, B, C (GHz): 4.43698, 0.59041, 0.57388
Dipole moment mu (Debye): 1.6578
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1947.5541
Zero-point vibrational energy (Hartree): 0.179481
Internal energy at 0 K (Hartree): -424.221306
Internal energy at 298.15 K (Hartree): -424.210996
Enthalpy at 298.15 K (Hartree): -424.210052
Free energy at 298.15 K (Hartree): -424.25804
Heat capacity at 298.15 K (cal/mol K): 36.893
Atomization energy at 0 K (kcal/mol): -1983.8496232121
Atomization energy at 298.15 K (kcal/mol): -1996.0440056091
Atomization enthalpy at 298.15 K (kcal/mol): -2007.898905637
Atomization free energy at 298.15 K (kcal/mol): -1844.018655197