Molecule SMILES: CN=C(C#C)OCC#C
Rotational constants A, B, C (GHz): 3.25288, 0.8733, 0.69436
Dipole moment mu (Debye): 1.0267
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1565.3152
Zero-point vibrational energy (Hartree): 0.119821
Internal energy at 0 K (Hartree): -400.67104
Internal energy at 298.15 K (Hartree): -400.660972
Enthalpy at 298.15 K (Hartree): -400.660028
Free energy at 298.15 K (Hartree): -400.706718
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -1627.309677065
Atomization energy at 298.15 K (kcal/mol): -1635.21315292
Atomization enthalpy at 298.15 K (kcal/mol): -1644.103072923
Atomization free energy at 298.15 K (kcal/mol): -1520.191380729