Molecule SMILES: COCC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 3.59838, 0.95337, 0.88563
Dipole moment mu (Debye): 3.4378
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1350.3771
Zero-point vibrational energy (Hartree): 0.134706
Internal energy at 0 K (Hartree): -458.939975
Internal energy at 298.15 K (Hartree): -458.931474
Enthalpy at 298.15 K (Hartree): -458.930529
Free energy at 298.15 K (Hartree): -458.974156
Heat capacity at 298.15 K (cal/mol K): 30.419
Atomization energy at 0 K (kcal/mol): -1671.3212757981
Atomization energy at 298.15 K (kcal/mol): -1681.0959834911
Atomization enthalpy at 298.15 K (kcal/mol): -1690.57827199
Atomization free energy at 298.15 K (kcal/mol): -1556.3741771781