Molecule SMILES: C#CC12CCN1C=NC2
Rotational constants A, B, C (GHz): 2.67255, 1.68773, 1.3123
Dipole moment mu (Debye): 2.4039
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1003.1222
Zero-point vibrational energy (Hartree): 0.137043
Internal energy at 0 K (Hartree): -380.822447
Internal energy at 298.15 K (Hartree): -380.814793
Enthalpy at 298.15 K (Hartree): -380.813848
Free energy at 298.15 K (Hartree): -380.854579
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1710.047993733
Atomization energy at 298.15 K (kcal/mol): -1720.3548290581
Atomization enthalpy at 298.15 K (kcal/mol): -1729.837117557
Atomization free energy at 298.15 K (kcal/mol): -1593.9669863501