Molecule SMILES: CC12NCC1C2(N)C#N
Rotational constants A, B, C (GHz): 2.64026, 1.50458, 1.22672
Dipole moment mu (Debye): 5.3202
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1071.2285
Zero-point vibrational energy (Hartree): 0.148219
Internal energy at 0 K (Hartree): -398.090998
Internal energy at 298.15 K (Hartree): -398.082326
Enthalpy at 298.15 K (Hartree): -398.081382
Free energy at 298.15 K (Hartree): -398.123694
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1729.6193719341
Atomization energy at 298.15 K (kcal/mol): -1740.1753283321
Atomization enthalpy at 298.15 K (kcal/mol): -1750.251240345
Atomization free energy at 298.15 K (kcal/mol): -1606.898691822