Molecule SMILES: CC1C(N)C1(C#N)C#N
Rotational constants A, B, C (GHz): 2.0152, 1.41196, 1.22101
Dipole moment mu (Debye): 5.7566
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1124.1957
Zero-point vibrational energy (Hartree): 0.123316
Internal energy at 0 K (Hartree): -396.933093
Internal energy at 298.15 K (Hartree): -396.923475
Enthalpy at 298.15 K (Hartree): -396.922531
Free energy at 298.15 K (Hartree): -396.967646
Heat capacity at 298.15 K (cal/mol K): 33.781
Atomization energy at 0 K (kcal/mol): -1630.875183203
Atomization energy at 298.15 K (kcal/mol): -1639.0604105991
Atomization enthalpy at 298.15 K (kcal/mol): -1647.950330602
Atomization free energy at 298.15 K (kcal/mol): -1522.690749076