Molecule SMILES: CC(C#C)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.21089, 1.27336, 0.95964
Dipole moment mu (Debye): 2.8877
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1207.0275
Zero-point vibrational energy (Hartree): 0.136508
Internal energy at 0 K (Hartree): -380.881726
Internal energy at 298.15 K (Hartree): -380.873168
Enthalpy at 298.15 K (Hartree): -380.872224
Free energy at 298.15 K (Hartree): -380.915673
Heat capacity at 298.15 K (cal/mol K): 31.892
Atomization energy at 0 K (kcal/mol): -1747.246099744
Atomization energy at 298.15 K (kcal/mol): -1756.9856669331
Atomization enthalpy at 298.15 K (kcal/mol): -1766.468582941
Atomization free energy at 298.15 K (kcal/mol): -1632.3040211961