Molecule SMILES: C1C2=C(CO1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.24009, 1.50138, 1.04617
Dipole moment mu (Debye): 4.027
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1066.1458
Zero-point vibrational energy (Hartree): 0.114371
Internal energy at 0 K (Hartree): -457.801139
Internal energy at 298.15 K (Hartree): -457.794017
Enthalpy at 298.15 K (Hartree): -457.793073
Free energy at 298.15 K (Hartree): -457.833126
Heat capacity at 298.15 K (cal/mol K): 26.181
Atomization energy at 0 K (kcal/mol): -1584.5430561881
Atomization energy at 298.15 K (kcal/mol): -1593.4059933041
Atomization enthalpy at 298.15 K (kcal/mol): -1601.702917302
Atomization free energy at 298.15 K (kcal/mol): -1481.5901645941