Molecule SMILES: CC#Cc1nc(on1)C
Rotational constants A, B, C (GHz): 6.64111, 0.75667, 0.68508
Dipole moment mu (Debye): 1.4795
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1621.7601
Zero-point vibrational energy (Hartree): 0.111175
Internal energy at 0 K (Hartree): -416.800239
Internal energy at 298.15 K (Hartree): -416.791154
Enthalpy at 298.15 K (Hartree): -416.79021
Free energy at 298.15 K (Hartree): -416.836987
Heat capacity at 298.15 K (cal/mol K): 30.385
Atomization energy at 0 K (kcal/mol): -1559.779041012
Atomization energy at 298.15 K (kcal/mol): -1567.410177961
Atomization enthalpy at 298.15 K (kcal/mol): -1575.7071019591
Atomization free energy at 298.15 K (kcal/mol): -1459.7095532731