Molecule SMILES: CC(C#C)N1C=CN=C1
Rotational constants A, B, C (GHz): 3.32697, 1.2038, 0.99737
Dipole moment mu (Debye): 3.9242
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1199.0906
Zero-point vibrational energy (Hartree): 0.136224
Internal energy at 0 K (Hartree): -380.868082
Internal energy at 298.15 K (Hartree): -380.859575
Enthalpy at 298.15 K (Hartree): -380.858631
Free energy at 298.15 K (Hartree): -380.901938
Heat capacity at 298.15 K (cal/mol K): 31.46
Atomization energy at 0 K (kcal/mol): -1738.684366948
Atomization energy at 298.15 K (kcal/mol): -1748.4559370961
Atomization enthalpy at 298.15 K (kcal/mol): -1757.938853104
Atomization free energy at 298.15 K (kcal/mol): -1623.685185081