Molecule SMILES: OCC1(COC=N1)C#C
Rotational constants A, B, C (GHz): 2.31341, 1.52039, 1.19175
Dipole moment mu (Debye): 2.1241
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1073.5218
Zero-point vibrational energy (Hartree): 0.123678
Internal energy at 0 K (Hartree): -437.851634
Internal energy at 298.15 K (Hartree): -437.843111
Enthalpy at 298.15 K (Hartree): -437.842167
Free energy at 298.15 K (Hartree): -437.885173
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1603.9581846481
Atomization energy at 298.15 K (kcal/mol): -1612.830534399
Atomization enthalpy at 298.15 K (kcal/mol): -1621.720454402
Atomization free energy at 298.15 K (kcal/mol): -1495.2416228891