Molecule SMILES: CC12CN3C(C13)C2C#C
Rotational constants A, B, C (GHz): 2.60219, 1.64646, 1.32052
Dipole moment mu (Debye): 1.8586
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1027.4661
Zero-point vibrational energy (Hartree): 0.147015
Internal energy at 0 K (Hartree): -364.71401
Internal energy at 298.15 K (Hartree): -364.706103
Enthalpy at 298.15 K (Hartree): -364.705159
Free energy at 298.15 K (Hartree): -364.74605
Heat capacity at 298.15 K (cal/mol K): 31.45
Atomization energy at 0 K (kcal/mol): -1790.606971644
Atomization energy at 298.15 K (kcal/mol): -1801.644227445
Atomization enthalpy at 298.15 K (kcal/mol): -1811.720139458
Atomization free energy at 298.15 K (kcal/mol): -1668.090859466