Molecule SMILES: CC12CN1C1C(C#C)C21
Rotational constants A, B, C (GHz): 3.4041, 1.27779, 1.18212
Dipole moment mu (Debye): 1.3887
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1117.2888
Zero-point vibrational energy (Hartree): 0.14601
Internal energy at 0 K (Hartree): -364.687915
Internal energy at 298.15 K (Hartree): -364.679705
Enthalpy at 298.15 K (Hartree): -364.678761
Free energy at 298.15 K (Hartree): -364.720258
Heat capacity at 298.15 K (cal/mol K): 32.605
Atomization energy at 0 K (kcal/mol): -1774.232124289
Atomization energy at 298.15 K (kcal/mol): -1785.0792448631
Atomization enthalpy at 298.15 K (kcal/mol): -1795.155156876
Atomization free energy at 298.15 K (kcal/mol): -1651.906147338