Molecule SMILES: CCCC1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.02635, 0.9277, 0.79789
Dipole moment mu (Debye): 4.2191
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1520.3416
Zero-point vibrational energy (Hartree): 0.182877
Internal energy at 0 K (Hartree): -424.290486
Internal energy at 298.15 K (Hartree): -424.281205
Enthalpy at 298.15 K (Hartree): -424.280261
Free energy at 298.15 K (Hartree): -424.325441
Heat capacity at 298.15 K (cal/mol K): 33.933
Atomization energy at 0 K (kcal/mol): -2027.2606958321
Atomization energy at 298.15 K (kcal/mol): -2040.1007849901
Atomization enthalpy at 298.15 K (kcal/mol): -2051.955685018
Atomization free energy at 298.15 K (kcal/mol): -1886.3133893061