Molecule SMILES: CC1OC2C(=O)OC12C
Rotational constants A, B, C (GHz): 2.33163, 1.63397, 1.34336
Dipole moment mu (Debye): 4.3658
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1033.0945
Zero-point vibrational energy (Hartree): 0.134347
Internal energy at 0 K (Hartree): -458.971703
Internal energy at 298.15 K (Hartree): -458.963375
Enthalpy at 298.15 K (Hartree): -458.962431
Free energy at 298.15 K (Hartree): -459.004492
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1691.2308813501
Atomization energy at 298.15 K (kcal/mol): -1701.1141481001
Atomization enthalpy at 298.15 K (kcal/mol): -1710.597064108
Atomization free energy at 298.15 K (kcal/mol): -1575.4102902021