Molecule SMILES: CC1(N)C(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.4575, 1.40857, 1.17357
Dipole moment mu (Debye): 1.3429
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1116.8479
Zero-point vibrational energy (Hartree): 0.134129
Internal energy at 0 K (Hartree): -417.96549
Internal energy at 298.15 K (Hartree): -417.956199
Enthalpy at 298.15 K (Hartree): -417.955255
Free energy at 298.15 K (Hartree): -417.999293
Heat capacity at 298.15 K (cal/mol K): 34.59
Atomization energy at 0 K (kcal/mol): -1663.132910857
Atomization energy at 298.15 K (kcal/mol): -1672.41188644
Atomization enthalpy at 298.15 K (kcal/mol): -1681.894802448
Atomization free energy at 298.15 K (kcal/mol): -1547.844447341