Molecule SMILES: C#CC1NC1C#N
Rotational constants A, B, C (GHz): 4.07692, 2.3587, 1.63227
Dipole moment mu (Debye): 4.5927
Isotropic polarizability alpha (Bohr^3): 57.59
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 716.0026
Zero-point vibrational energy (Hartree): 0.077945
Internal energy at 0 K (Hartree): -302.239101
Internal energy at 298.15 K (Hartree): -302.23255
Enthalpy at 298.15 K (Hartree): -302.231605
Free energy at 298.15 K (Hartree): -302.269665
Heat capacity at 298.15 K (cal/mol K): 23.384
Atomization energy at 0 K (kcal/mol): -1152.374470343
Atomization energy at 298.15 K (kcal/mol): -1158.040876613
Atomization enthalpy at 298.15 K (kcal/mol): -1163.9664441
Atomization free energy at 298.15 K (kcal/mol): -1080.305689202