Molecule SMILES: C#CC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.63558, 1.71472, 1.47181
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 864.5488
Zero-point vibrational energy (Hartree): 0.119385
Internal energy at 0 K (Hartree): -325.473017
Internal energy at 298.15 K (Hartree): -325.466241
Enthalpy at 298.15 K (Hartree): -325.465296
Free energy at 298.15 K (Hartree): -325.50362
Heat capacity at 298.15 K (cal/mol K): 26.919
Atomization energy at 0 K (kcal/mol): -1543.572366069
Atomization energy at 298.15 K (kcal/mol): -1552.6530488081
Atomization enthalpy at 298.15 K (kcal/mol): -1560.949972806
Atomization free energy at 298.15 K (kcal/mol): -1442.652603635