Molecule SMILES: N#CC12CN(C1)C1CC21
Rotational constants A, B, C (GHz): 3.30083, 1.5205, 1.28882
Dipole moment mu (Debye): 3.1609
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 993.7957
Zero-point vibrational energy (Hartree): 0.138997
Internal energy at 0 K (Hartree): -380.813082
Internal energy at 298.15 K (Hartree): -380.806392
Enthalpy at 298.15 K (Hartree): -380.805447
Free energy at 298.15 K (Hartree): -380.844022
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1704.171371948
Atomization energy at 298.15 K (kcal/mol): -1715.083125949
Atomization enthalpy at 298.15 K (kcal/mol): -1724.565414448
Atomization free energy at 298.15 K (kcal/mol): -1587.342373837