Molecule SMILES: CN1CC2NC2(C1)C#N
Rotational constants A, B, C (GHz): 3.7447, 1.19299, 1.09222
Dipole moment mu (Debye): 3.1638
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1147.9536
Zero-point vibrational energy (Hartree): 0.149397
Internal energy at 0 K (Hartree): -398.110959
Internal energy at 298.15 K (Hartree): -398.102752
Enthalpy at 298.15 K (Hartree): -398.101808
Free energy at 298.15 K (Hartree): -398.143702
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1742.145079083
Atomization energy at 298.15 K (kcal/mol): -1752.992827166
Atomization enthalpy at 298.15 K (kcal/mol): -1763.068739179
Atomization free energy at 298.15 K (kcal/mol): -1619.453891894