Molecule SMILES: CC12NC1(C#C)C1NC21
Rotational constants A, B, C (GHz): 2.45431, 1.64893, 1.32583
Dipole moment mu (Debye): 2.616
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1026.9234
Zero-point vibrational energy (Hartree): 0.135215
Internal energy at 0 K (Hartree): -380.760172
Internal energy at 298.15 K (Hartree): -380.752047
Enthalpy at 298.15 K (Hartree): -380.751103
Free energy at 298.15 K (Hartree): -380.792496
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1670.969870758
Atomization energy at 298.15 K (kcal/mol): -1680.9811493441
Atomization enthalpy at 298.15 K (kcal/mol): -1690.464065352
Atomization free energy at 298.15 K (kcal/mol): -1555.0093451031