Molecule SMILES: OC1(COC=NC1)C#C
Rotational constants A, B, C (GHz): 2.38186, 1.53003, 1.39668
Dipole moment mu (Debye): 2.361
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1007.326
Zero-point vibrational energy (Hartree): 0.12363
Internal energy at 0 K (Hartree): -437.852251
Internal energy at 298.15 K (Hartree): -437.843838
Enthalpy at 298.15 K (Hartree): -437.842894
Free energy at 298.15 K (Hartree): -437.885036
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1604.3453577011
Atomization energy at 298.15 K (kcal/mol): -1613.286733442
Atomization enthalpy at 298.15 K (kcal/mol): -1622.176653445
Atomization free energy at 298.15 K (kcal/mol): -1495.155654156