Molecule SMILES: C1CCC(=O)COCC1
Rotational constants A, B, C (GHz): 1.94648, 1.71502, 1.15842
Dipole moment mu (Debye): 3.4682
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1150.0083
Zero-point vibrational energy (Hartree): 0.183851
Internal energy at 0 K (Hartree): -424.238961
Internal energy at 298.15 K (Hartree): -424.230371
Enthalpy at 298.15 K (Hartree): -424.229427
Free energy at 298.15 K (Hartree): -424.272215
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -1994.9282946071
Atomization energy at 298.15 K (kcal/mol): -2008.201992484
Atomization enthalpy at 298.15 K (kcal/mol): -2020.056892512
Atomization free energy at 298.15 K (kcal/mol): -1852.913595272