Molecule SMILES: CC1CN=COC1CO
Rotational constants A, B, C (GHz): 2.66901, 1.31176, 1.03959
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1204.131
Zero-point vibrational energy (Hartree): 0.171908
Internal energy at 0 K (Hartree): -440.29729
Internal energy at 298.15 K (Hartree): -440.288343
Enthalpy at 298.15 K (Hartree): -440.287398
Free energy at 298.15 K (Hartree): -440.330923
Heat capacity at 298.15 K (cal/mol K): 33.485
Atomization energy at 0 K (kcal/mol): -1882.926095724
Atomization energy at 298.15 K (kcal/mol): -1895.086592635
Atomization enthalpy at 298.15 K (kcal/mol): -1906.347869149
Atomization free energy at 298.15 K (kcal/mol): -1747.526596267