Molecule SMILES: C1OC11CC2(CO2)C=C1
Rotational constants A, B, C (GHz): 4.31943, 1.1346, 1.0275
Dipole moment mu (Debye): 0.3892
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1168.1448
Zero-point vibrational energy (Hartree): 0.135463
Internal energy at 0 K (Hartree): -421.793676
Internal energy at 298.15 K (Hartree): -421.786105
Enthalpy at 298.15 K (Hartree): -421.78516
Free energy at 298.15 K (Hartree): -421.826422
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1716.1931893701
Atomization energy at 298.15 K (kcal/mol): -1726.5521079421
Atomization enthalpy at 298.15 K (kcal/mol): -1736.034396441
Atomization free energy at 298.15 K (kcal/mol): -1600.6016390071