Molecule SMILES: CC1OC2CC1C(=O)O2
Rotational constants A, B, C (GHz): 2.32629, 2.03456, 1.5068
Dipole moment mu (Debye): 3.8132
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 927.762
Zero-point vibrational energy (Hartree): 0.137887
Internal energy at 0 K (Hartree): -459.016216
Internal energy at 298.15 K (Hartree): -459.009141
Enthalpy at 298.15 K (Hartree): -459.008197
Free energy at 298.15 K (Hartree): -459.047634
Heat capacity at 298.15 K (cal/mol K): 28.018
Atomization energy at 0 K (kcal/mol): -1719.1631894671
Atomization energy at 298.15 K (kcal/mol): -1729.832724994
Atomization enthalpy at 298.15 K (kcal/mol): -1739.315641002
Atomization free energy at 298.15 K (kcal/mol): -1602.4822834801