Molecule SMILES: O=C1CC2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.55552, 1.84119, 1.43399
Dipole moment mu (Debye): 4.7164
Isotropic polarizability alpha (Bohr^3): 64.52
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 917.0802
Zero-point vibrational energy (Hartree): 0.114609
Internal energy at 0 K (Hartree): -457.8302
Internal energy at 298.15 K (Hartree): -457.823647
Enthalpy at 298.15 K (Hartree): -457.822702
Free energy at 298.15 K (Hartree): -457.861275
Heat capacity at 298.15 K (cal/mol K): 25.989
Atomization energy at 0 K (kcal/mol): -1602.7790952371
Atomization energy at 298.15 K (kcal/mol): -1611.9990849741
Atomization enthalpy at 298.15 K (kcal/mol): -1620.295381463
Atomization free energy at 298.15 K (kcal/mol): -1499.2539154351