Molecule SMILES: CC1N2CC1(N)C2C#N
Rotational constants A, B, C (GHz): 2.40772, 1.39967, 1.25027
Dipole moment mu (Debye): 4.5365
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1106.9268
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -398.060378
Internal energy at 298.15 K (Hartree): -398.051764
Enthalpy at 298.15 K (Hartree): -398.05082
Free energy at 298.15 K (Hartree): -398.09335
Heat capacity at 298.15 K (cal/mol K): 32.755
Atomization energy at 0 K (kcal/mol): -1710.405046354
Atomization energy at 298.15 K (kcal/mol): -1720.997398274
Atomization enthalpy at 298.15 K (kcal/mol): -1731.073310287
Atomization free energy at 298.15 K (kcal/mol): -1587.857558726