Molecule SMILES: CC1C2C3C2N1C3C#N
Rotational constants A, B, C (GHz): 3.56903, 1.35152, 1.15929
Dipole moment mu (Debye): 5.1365
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1074.4748
Zero-point vibrational energy (Hartree): 0.136754
Internal energy at 0 K (Hartree): -380.804001
Internal energy at 298.15 K (Hartree): -380.796499
Enthalpy at 298.15 K (Hartree): -380.795555
Free energy at 298.15 K (Hartree): -380.835902
Heat capacity at 298.15 K (cal/mol K): 29.17
Atomization energy at 0 K (kcal/mol): -1698.4729627191
Atomization energy at 298.15 K (kcal/mol): -1708.875179412
Atomization enthalpy at 298.15 K (kcal/mol): -1718.35809542
Atomization free energy at 298.15 K (kcal/mol): -1582.247000757