Molecule SMILES: C1COCC=C1CC=O
Rotational constants A, B, C (GHz): 3.56072, 0.98399, 0.85053
Dipole moment mu (Debye): 2.0063
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1362.5688
Zero-point vibrational energy (Hartree): 0.159141
Internal energy at 0 K (Hartree): -423.041994
Internal energy at 298.15 K (Hartree): -423.033294
Enthalpy at 298.15 K (Hartree): -423.03235
Free energy at 298.15 K (Hartree): -423.076528
Heat capacity at 298.15 K (cal/mol K): 31.644
Atomization energy at 0 K (kcal/mol): -1871.6723493181
Atomization energy at 298.15 K (kcal/mol): -1883.0999157171
Atomization enthalpy at 298.15 K (kcal/mol): -1893.768823735
Atomization free energy at 298.15 K (kcal/mol): -1743.831823275