Molecule SMILES: COC1OC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.50358, 1.47993, 1.0307
Dipole moment mu (Debye): 3.3286
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1161.1419
Zero-point vibrational energy (Hartree): 0.13539
Internal energy at 0 K (Hartree): -458.997836
Internal energy at 298.15 K (Hartree): -458.989277
Enthalpy at 298.15 K (Hartree): -458.988333
Free energy at 298.15 K (Hartree): -459.03221
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1707.6295740471
Atomization energy at 298.15 K (kcal/mol): -1717.367886218
Atomization enthalpy at 298.15 K (kcal/mol): -1726.850802226
Atomization free energy at 298.15 K (kcal/mol): -1592.803584664