Molecule SMILES: OCC1N=COC11CC1
Rotational constants A, B, C (GHz): 2.64184, 1.44358, 1.05264
Dipole moment mu (Debye): 2.4154
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1144.346
Zero-point vibrational energy (Hartree): 0.14836
Internal energy at 0 K (Hartree): -439.077633
Internal energy at 298.15 K (Hartree): -439.069502
Enthalpy at 298.15 K (Hartree): -439.068558
Free energy at 298.15 K (Hartree): -439.110777
Heat capacity at 298.15 K (cal/mol K): 30.889
Atomization energy at 0 K (kcal/mol): -1745.431971225
Atomization energy at 298.15 K (kcal/mol): -1756.3274099921
Atomization enthalpy at 298.15 K (kcal/mol): -1766.403322005
Atomization free energy at 298.15 K (kcal/mol): -1623.096581639