Molecule SMILES: C#Cc1ncon1
Rotational constants A, B, C (GHz): 10.1078, 2.04649, 1.70191
Dipole moment mu (Debye): 1.0381
Isotropic polarizability alpha (Bohr^3): 52.08
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 651.7952
Zero-point vibrational energy (Hartree): 0.05546
Internal energy at 0 K (Hartree): -338.194242
Internal energy at 298.15 K (Hartree): -338.188862
Enthalpy at 298.15 K (Hartree): -338.187918
Free energy at 298.15 K (Hartree): -338.223412
Heat capacity at 298.15 K (cal/mol K): 19.13
Atomization energy at 0 K (kcal/mol): -987.891811263
Atomization energy at 298.15 K (kcal/mol): -992.515297575
Atomization enthalpy at 298.15 K (kcal/mol): -997.255500561
Atomization free energy at 298.15 K (kcal/mol): -928.063220676