Molecule SMILES: C1C=C(COC1=O)CO
Rotational constants A, B, C (GHz): 4.30278, 0.96569, 0.81163
Dipole moment mu (Debye): 5.203
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1353.9617
Zero-point vibrational energy (Hartree): 0.13539
Internal energy at 0 K (Hartree): -458.996488
Internal energy at 298.15 K (Hartree): -458.987642
Enthalpy at 298.15 K (Hartree): -458.986698
Free energy at 298.15 K (Hartree): -459.031175
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1706.7836919151
Atomization energy at 298.15 K (kcal/mol): -1716.3419090031
Atomization enthalpy at 298.15 K (kcal/mol): -1725.824825011
Atomization free energy at 298.15 K (kcal/mol): -1592.154112849