Molecule SMILES: Cc1coc(c1C#C)N
Rotational constants A, B, C (GHz): 1.9931, 1.87915, 0.97406
Dipole moment mu (Debye): 1.3214
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1165.3856
Zero-point vibrational energy (Hartree): 0.123201
Internal energy at 0 K (Hartree): -400.756886
Internal energy at 298.15 K (Hartree): -400.747896
Enthalpy at 298.15 K (Hartree): -400.746952
Free energy at 298.15 K (Hartree): -400.790237
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1681.1788146791
Atomization energy at 298.15 K (kcal/mol): -1689.758745236
Atomization enthalpy at 298.15 K (kcal/mol): -1698.648665239
Atomization free energy at 298.15 K (kcal/mol): -1572.6003049