Molecule SMILES: COC1(CN=CO1)C#C
Rotational constants A, B, C (GHz): 2.46578, 1.55589, 1.24401
Dipole moment mu (Debye): 2.1698
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1052.8258
Zero-point vibrational energy (Hartree): 0.122548
Internal energy at 0 K (Hartree): -437.852682
Internal energy at 298.15 K (Hartree): -437.84405
Enthalpy at 298.15 K (Hartree): -437.843105
Free energy at 298.15 K (Hartree): -437.886116
Heat capacity at 298.15 K (cal/mol K): 31.487
Atomization energy at 0 K (kcal/mol): -1604.6158140801
Atomization energy at 298.15 K (kcal/mol): -1613.41976535
Atomization enthalpy at 298.15 K (kcal/mol): -1622.309057844
Atomization free energy at 298.15 K (kcal/mol): -1495.8333638761