Molecule SMILES: CCC#Cc1nc[nH]n1
Rotational constants A, B, C (GHz): 6.7294, 0.67767, 0.62039
Dipole moment mu (Debye): 1.9059
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1765.8093
Zero-point vibrational energy (Hartree): 0.125859
Internal energy at 0 K (Hartree): -396.934423
Internal energy at 298.15 K (Hartree): -396.92589
Enthalpy at 298.15 K (Hartree): -396.924945
Free energy at 298.15 K (Hartree): -396.969428
Heat capacity at 298.15 K (cal/mol K): 29.907
Atomization energy at 0 K (kcal/mol): -1631.709770173
Atomization energy at 298.15 K (kcal/mol): -1640.575844834
Atomization enthalpy at 298.15 K (kcal/mol): -1649.465137328
Atomization free energy at 298.15 K (kcal/mol): -1523.8089701141