Molecule SMILES: CC#Cc1nnn(n1)C
Rotational constants A, B, C (GHz): 6.77584, 0.76697, 0.69501
Dipole moment mu (Debye): 2.4269
Isotropic polarizability alpha (Bohr^3): 82.45
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1599.2969
Zero-point vibrational energy (Hartree): 0.112362
Internal energy at 0 K (Hartree): -412.957999
Internal energy at 298.15 K (Hartree): -412.949044
Enthalpy at 298.15 K (Hartree): -412.9481
Free energy at 298.15 K (Hartree): -412.994605
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1497.899751013
Atomization energy at 298.15 K (kcal/mol): -1505.6118366231
Atomization enthalpy at 298.15 K (kcal/mol): -1513.9087606211
Atomization free energy at 298.15 K (kcal/mol): -1397.38096683