Molecule SMILES: C1C=CCOC(=O)C=C1
Rotational constants A, B, C (GHz): 2.32322, 1.87353, 1.23341
Dipole moment mu (Debye): 2.5995
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1020.4922
Zero-point vibrational energy (Hartree): 0.136425
Internal energy at 0 K (Hartree): -421.838096
Internal energy at 298.15 K (Hartree): -421.830198
Enthalpy at 298.15 K (Hartree): -421.829253
Free energy at 298.15 K (Hartree): -421.870717
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1744.0671391501
Atomization energy at 298.15 K (kcal/mol): -1754.220862279
Atomization enthalpy at 298.15 K (kcal/mol): -1763.703150778
Atomization free energy at 298.15 K (kcal/mol): -1628.397150162