Molecule SMILES: C#CC12CN1C=NCC2
Rotational constants A, B, C (GHz): 3.50095, 1.35842, 1.16263
Dipole moment mu (Debye): 2.0677
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1074.0437
Zero-point vibrational energy (Hartree): 0.136687
Internal energy at 0 K (Hartree): -380.813078
Internal energy at 298.15 K (Hartree): -380.805324
Enthalpy at 298.15 K (Hartree): -380.80438
Free energy at 298.15 K (Hartree): -380.845054
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1704.1688619121
Atomization energy at 298.15 K (kcal/mol): -1714.412946337
Atomization enthalpy at 298.15 K (kcal/mol): -1723.895862345
Atomization free energy at 298.15 K (kcal/mol): -1587.989963125