Molecule SMILES: C1COC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.4404, 1.83425, 1.19739
Dipole moment mu (Debye): 3.2792
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1028.9866
Zero-point vibrational energy (Hartree): 0.137612
Internal energy at 0 K (Hartree): -421.857771
Internal energy at 298.15 K (Hartree): -421.850211
Enthalpy at 298.15 K (Hartree): -421.849267
Free energy at 298.15 K (Hartree): -421.889845
Heat capacity at 298.15 K (cal/mol K): 29.169
Atomization energy at 0 K (kcal/mol): -1756.4133787251
Atomization energy at 298.15 K (kcal/mol): -1766.779199896
Atomization enthalpy at 298.15 K (kcal/mol): -1776.262115904
Atomization free energy at 298.15 K (kcal/mol): -1640.400142314