Molecule SMILES: Cc1cn(nc1C#C)C
Rotational constants A, B, C (GHz): 2.89713, 1.30185, 0.90851
Dipole moment mu (Debye): 2.8657
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1268.3534
Zero-point vibrational energy (Hartree): 0.135019
Internal energy at 0 K (Hartree): -380.87012
Internal energy at 298.15 K (Hartree): -380.860773
Enthalpy at 298.15 K (Hartree): -380.859829
Free energy at 298.15 K (Hartree): -380.905117
Heat capacity at 298.15 K (cal/mol K): 33.063
Atomization energy at 0 K (kcal/mol): -1739.96323029
Atomization energy at 298.15 K (kcal/mol): -1749.2076928781
Atomization enthalpy at 298.15 K (kcal/mol): -1758.690608886
Atomization free energy at 298.15 K (kcal/mol): -1625.6800361921