Molecule SMILES: O=CC1CCC(=O)CO1
Rotational constants A, B, C (GHz): 4.1651, 1.0083, 0.84772
Dipole moment mu (Debye): 1.4868
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1294.6229
Zero-point vibrational energy (Hartree): 0.134622
Internal energy at 0 K (Hartree): -458.989744
Internal energy at 298.15 K (Hartree): -458.981277
Enthalpy at 298.15 K (Hartree): -458.980333
Free energy at 298.15 K (Hartree): -459.023721
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1702.5517712191
Atomization energy at 298.15 K (kcal/mol): -1712.347814218
Atomization enthalpy at 298.15 K (kcal/mol): -1721.830730226
Atomization free energy at 298.15 K (kcal/mol): -1587.4766607631