Molecule SMILES: C1OCC23N=COC2C13
Rotational constants A, B, C (GHz): 4.08231, 1.5187, 1.29084
Dipole moment mu (Debye): 1.215
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 955.8368
Zero-point vibrational energy (Hartree): 0.127151
Internal energy at 0 K (Hartree): -437.877796
Internal energy at 298.15 K (Hartree): -437.871375
Enthalpy at 298.15 K (Hartree): -437.870431
Free energy at 298.15 K (Hartree): -437.908462
Heat capacity at 298.15 K (cal/mol K): 25.67
Atomization energy at 0 K (kcal/mol): -1620.375075106
Atomization energy at 298.15 K (kcal/mol): -1630.566448775
Atomization enthalpy at 298.15 K (kcal/mol): -1639.456368778
Atomization free energy at 298.15 K (kcal/mol): -1509.85567999