Molecule SMILES: CC12CNC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.60547, 1.52767, 1.20265
Dipole moment mu (Debye): 4.366
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1076.6926
Zero-point vibrational energy (Hartree): 0.147978
Internal energy at 0 K (Hartree): -398.086675
Internal energy at 298.15 K (Hartree): -398.077788
Enthalpy at 298.15 K (Hartree): -398.076844
Free energy at 298.15 K (Hartree): -398.119732
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1726.9066505271
Atomization energy at 298.15 K (kcal/mol): -1737.3276924901
Atomization enthalpy at 298.15 K (kcal/mol): -1747.403604503
Atomization free energy at 298.15 K (kcal/mol): -1604.412501164