Molecule SMILES: NCC1(NC2CC12)C#N
Rotational constants A, B, C (GHz): 2.33906, 1.56337, 1.17129
Dipole moment mu (Debye): 4.1077
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1101.4873
Zero-point vibrational energy (Hartree): 0.148888
Internal energy at 0 K (Hartree): -398.079686
Internal energy at 298.15 K (Hartree): -398.071168
Enthalpy at 298.15 K (Hartree): -398.070224
Free energy at 298.15 K (Hartree): -398.112689
Heat capacity at 298.15 K (cal/mol K): 32.462
Atomization energy at 0 K (kcal/mol): -1722.520990126
Atomization energy at 298.15 K (kcal/mol): -1733.17358291
Atomization enthalpy at 298.15 K (kcal/mol): -1743.249494923
Atomization free energy at 298.15 K (kcal/mol): -1599.992955277