Molecule SMILES: Cc1[nH]c(c(n1)C#C)N
Rotational constants A, B, C (GHz): 3.03791, 1.27399, 0.9046
Dipole moment mu (Debye): 4.3465
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.1878
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1250.9831
Zero-point vibrational energy (Hartree): 0.124216
Internal energy at 0 K (Hartree): -396.946
Internal energy at 298.15 K (Hartree): -396.936958
Enthalpy at 298.15 K (Hartree): -396.936013
Free energy at 298.15 K (Hartree): -396.9795
Heat capacity at 298.15 K (cal/mol K): 33.452
Atomization energy at 0 K (kcal/mol): -1638.9744418661
Atomization energy at 298.15 K (kcal/mol): -1647.5211144461
Atomization enthalpy at 298.15 K (kcal/mol): -1656.41040694
Atomization free energy at 298.15 K (kcal/mol): -1530.129240762