Molecule SMILES: CCC#Cc1[nH]ccn1
Rotational constants A, B, C (GHz): 6.57457, 0.67607, 0.61771
Dipole moment mu (Debye): 3.5152
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1793.1812
Zero-point vibrational energy (Hartree): 0.137353
Internal energy at 0 K (Hartree): -380.893101
Internal energy at 298.15 K (Hartree): -380.884379
Enthalpy at 298.15 K (Hartree): -380.883435
Free energy at 298.15 K (Hartree): -380.928118
Heat capacity at 298.15 K (cal/mol K): 31.171
Atomization energy at 0 K (kcal/mol): -1754.384014619
Atomization energy at 298.15 K (kcal/mol): -1764.0206703321
Atomization enthalpy at 298.15 K (kcal/mol): -1773.50358634
Atomization free energy at 298.15 K (kcal/mol): -1640.113370701