Molecule SMILES: COC(COC=N)C#C
Rotational constants A, B, C (GHz): 3.0081, 0.94776, 0.75541
Dipole moment mu (Debye): 3.5073
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1479.9526
Zero-point vibrational energy (Hartree): 0.144415
Internal energy at 0 K (Hartree): -439.028029
Internal energy at 298.15 K (Hartree): -439.017802
Enthalpy at 298.15 K (Hartree): -439.016858
Free energy at 298.15 K (Hartree): -439.064124
Heat capacity at 298.15 K (cal/mol K): 35.465
Atomization energy at 0 K (kcal/mol): -1714.3050147891
Atomization energy at 298.15 K (kcal/mol): -1723.885194692
Atomization enthalpy at 298.15 K (kcal/mol): -1733.961106705
Atomization free energy at 298.15 K (kcal/mol): -1593.821404262