Molecule SMILES: Cc1c(n(nn1)C)C#C
Rotational constants A, B, C (GHz): 2.07203, 1.90213, 1.00419
Dipole moment mu (Debye): 3.8801
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1144.6922
Zero-point vibrational energy (Hartree): 0.123102
Internal energy at 0 K (Hartree): -396.911702
Internal energy at 298.15 K (Hartree): -396.902528
Enthalpy at 298.15 K (Hartree): -396.901584
Free energy at 298.15 K (Hartree): -396.946748
Heat capacity at 298.15 K (cal/mol K): 31.98
Atomization energy at 0 K (kcal/mol): -1617.452138184
Atomization energy at 298.15 K (kcal/mol): -1625.915979576
Atomization enthalpy at 298.15 K (kcal/mol): -1634.805899579
Atomization free energy at 298.15 K (kcal/mol): -1509.577065994