Molecule SMILES: OC1COC(=N)C1C#C
Rotational constants A, B, C (GHz): 2.14913, 1.69491, 1.15155
Dipole moment mu (Debye): 3.6119
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1073.8317
Zero-point vibrational energy (Hartree): 0.123564
Internal energy at 0 K (Hartree): -437.856622
Internal energy at 298.15 K (Hartree): -437.84802
Enthalpy at 298.15 K (Hartree): -437.847076
Free energy at 298.15 K (Hartree): -437.889925
Heat capacity at 298.15 K (cal/mol K): 31.883
Atomization energy at 0 K (kcal/mol): -1607.0881995401
Atomization energy at 298.15 K (kcal/mol): -1615.91097608
Atomization enthalpy at 298.15 K (kcal/mol): -1624.800896083
Atomization free energy at 298.15 K (kcal/mol): -1498.223545657