Molecule SMILES: CNC1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 2.54316, 1.29277, 1.01092
Dipole moment mu (Debye): 5.1174
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1220.9246
Zero-point vibrational energy (Hartree): 0.148851
Internal energy at 0 K (Hartree): -398.054534
Internal energy at 298.15 K (Hartree): -398.046106
Enthalpy at 298.15 K (Hartree): -398.045162
Free energy at 298.15 K (Hartree): -398.087993
Heat capacity at 298.15 K (cal/mol K): 31.515
Atomization energy at 0 K (kcal/mol): -1706.737883758
Atomization energy at 298.15 K (kcal/mol): -1717.4469523521
Atomization enthalpy at 298.15 K (kcal/mol): -1727.522864365
Atomization free energy at 298.15 K (kcal/mol): -1584.495993013