Molecule SMILES: COCC1CCC(=O)C1
Rotational constants A, B, C (GHz): 3.90252, 0.80184, 0.69176
Dipole moment mu (Debye): 3.6183
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1641.2843
Zero-point vibrational energy (Hartree): 0.181678
Internal energy at 0 K (Hartree): -424.253549
Internal energy at 298.15 K (Hartree): -424.244071
Enthalpy at 298.15 K (Hartree): -424.243127
Free energy at 298.15 K (Hartree): -424.28871
Heat capacity at 298.15 K (cal/mol K): 34.362
Atomization energy at 0 K (kcal/mol): -2004.0823958991
Atomization energy at 298.15 K (kcal/mol): -2016.7988657841
Atomization enthalpy at 298.15 K (kcal/mol): -2028.653765812
Atomization free energy at 298.15 K (kcal/mol): -1863.264356227