Molecule SMILES: NC1(CCOC1=N)C#C
Rotational constants A, B, C (GHz): 2.06369, 1.64727, 1.43263
Dipole moment mu (Debye): 2.2561
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1028.2724
Zero-point vibrational energy (Hartree): 0.136232
Internal energy at 0 K (Hartree): -417.981854
Internal energy at 298.15 K (Hartree): -417.973147
Enthalpy at 298.15 K (Hartree): -417.972202
Free energy at 298.15 K (Hartree): -418.014951
Heat capacity at 298.15 K (cal/mol K): 32.914
Atomization energy at 0 K (kcal/mol): -1673.401468133
Atomization energy at 298.15 K (kcal/mol): -1683.046908972
Atomization enthalpy at 298.15 K (kcal/mol): -1692.529197471
Atomization free energy at 298.15 K (kcal/mol): -1557.669983263