Molecule SMILES: CCC(O)C(=O)C1CC1
Rotational constants A, B, C (GHz): 3.07321, 0.94686, 0.79901
Dipole moment mu (Debye): 3.1551
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1508.7056
Zero-point vibrational energy (Hartree): 0.180905
Internal energy at 0 K (Hartree): -424.241798
Internal energy at 298.15 K (Hartree): -424.231856
Enthalpy at 298.15 K (Hartree): -424.230912
Free energy at 298.15 K (Hartree): -424.277363
Heat capacity at 298.15 K (cal/mol K): 36.346
Atomization energy at 0 K (kcal/mol): -1996.7085376401
Atomization energy at 298.15 K (kcal/mol): -2009.133843349
Atomization enthalpy at 298.15 K (kcal/mol): -2020.988743377
Atomization free energy at 298.15 K (kcal/mol): -1856.144011604