Molecule SMILES: Cc1c(noc1C#C)C
Rotational constants A, B, C (GHz): 3.30422, 1.2757, 0.93099
Dipole moment mu (Debye): 3.2952
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1221.003
Zero-point vibrational energy (Hartree): 0.122211
Internal energy at 0 K (Hartree): -400.730215
Internal energy at 298.15 K (Hartree): -400.721262
Enthalpy at 298.15 K (Hartree): -400.720318
Free energy at 298.15 K (Hartree): -400.763841
Heat capacity at 298.15 K (cal/mol K): 32.393
Atomization energy at 0 K (kcal/mol): -1664.44252214
Atomization energy at 298.15 K (kcal/mol): -1673.04567053
Atomization enthalpy at 298.15 K (kcal/mol): -1681.935590533
Atomization free energy at 298.15 K (kcal/mol): -1556.036577336