Molecule SMILES: Cc1c(c(n[nH]1)C#C)N
Rotational constants A, B, C (GHz): 3.37027, 1.28318, 0.93649
Dipole moment mu (Debye): 3.1071
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1207.0606
Zero-point vibrational energy (Hartree): 0.124459
Internal energy at 0 K (Hartree): -396.922042
Internal energy at 298.15 K (Hartree): -396.912961
Enthalpy at 298.15 K (Hartree): -396.912017
Free energy at 298.15 K (Hartree): -396.955688
Heat capacity at 298.15 K (cal/mol K): 33.294
Atomization energy at 0 K (kcal/mol): -1623.940581244
Atomization energy at 298.15 K (kcal/mol): -1632.462780973
Atomization enthalpy at 298.15 K (kcal/mol): -1641.352700976
Atomization free energy at 298.15 K (kcal/mol): -1515.186996454