Molecule SMILES: Cc1coc(c1N)C#C
Rotational constants A, B, C (GHz): 3.36117, 1.27369, 0.93005
Dipole moment mu (Debye): 2.4227
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.1855
Electronic spatial extent r2 (Bohr^2): 1216.7041
Zero-point vibrational energy (Hartree): 0.123315
Internal energy at 0 K (Hartree): -400.751094
Internal energy at 298.15 K (Hartree): -400.742151
Enthalpy at 298.15 K (Hartree): -400.741207
Free energy at 298.15 K (Hartree): -400.784381
Heat capacity at 298.15 K (cal/mol K): 33.372
Atomization energy at 0 K (kcal/mol): -1677.5442825511
Atomization energy at 298.15 K (kcal/mol): -1686.153706031
Atomization enthalpy at 298.15 K (kcal/mol): -1695.043626034
Atomization free energy at 298.15 K (kcal/mol): -1568.925612196