Molecule SMILES: O=C1C2CC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.57073, 1.69959, 1.4397
Dipole moment mu (Debye): 4.4479
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 936.8906
Zero-point vibrational energy (Hartree): 0.114086
Internal energy at 0 K (Hartree): -457.802995
Internal energy at 298.15 K (Hartree): -457.79604
Enthalpy at 298.15 K (Hartree): -457.795096
Free energy at 298.15 K (Hartree): -457.834579
Heat capacity at 298.15 K (cal/mol K): 26.579
Atomization energy at 0 K (kcal/mol): -1585.7077128921
Atomization energy at 298.15 K (kcal/mol): -1594.6754440111
Atomization enthalpy at 298.15 K (kcal/mol): -1602.9723680091
Atomization free energy at 298.15 K (kcal/mol): -1482.501935171