Molecule SMILES: C#Cc1cnn[nH]1
Rotational constants A, B, C (GHz): 9.99253, 1.97623, 1.64993
Dipole moment mu (Debye): 4.0454
Isotropic polarizability alpha (Bohr^3): 58.04
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 676.362
Zero-point vibrational energy (Hartree): 0.068171
Internal energy at 0 K (Hartree): -318.323005
Internal energy at 298.15 K (Hartree): -318.317441
Enthalpy at 298.15 K (Hartree): -318.316496
Free energy at 298.15 K (Hartree): -318.352268
Heat capacity at 298.15 K (cal/mol K): 20.287
Atomization energy at 0 K (kcal/mol): -1056.4208141351
Atomization energy at 298.15 K (kcal/mol): -1061.817391535
Atomization enthalpy at 298.15 K (kcal/mol): -1067.149963017
Atomization free energy at 298.15 K (kcal/mol): -989.913017752