Molecule SMILES: CN=C(C#C)OC1CC1
Rotational constants A, B, C (GHz): 2.94842, 1.03196, 0.81385
Dipole moment mu (Debye): 0.6436
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1432.9671
Zero-point vibrational energy (Hartree): 0.144496
Internal energy at 0 K (Hartree): -401.894125
Internal energy at 298.15 K (Hartree): -401.884409
Enthalpy at 298.15 K (Hartree): -401.883464
Free energy at 298.15 K (Hartree): -401.929477
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -1766.954902416
Atomization energy at 298.15 K (kcal/mol): -1776.856366927
Atomization enthalpy at 298.15 K (kcal/mol): -1786.931651431
Atomization free energy at 298.15 K (kcal/mol): -1646.261076374