Molecule SMILES: Cc1c(c(co1)N)C#C
Rotational constants A, B, C (GHz): 2.03799, 1.84705, 0.97586
Dipole moment mu (Debye): 1.212
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.195
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1163.0306
Zero-point vibrational energy (Hartree): 0.123182
Internal energy at 0 K (Hartree): -400.752643
Internal energy at 298.15 K (Hartree): -400.743636
Enthalpy at 298.15 K (Hartree): -400.742691
Free energy at 298.15 K (Hartree): -400.786099
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1678.516293992
Atomization energy at 298.15 K (kcal/mol): -1687.0855568961
Atomization enthalpy at 298.15 K (kcal/mol): -1695.97484939
Atomization free energy at 298.15 K (kcal/mol): -1570.0036726581