Molecule SMILES: NCC1(CCN1)C#N
Rotational constants A, B, C (GHz): 2.57655, 1.99763, 1.41363
Dipole moment mu (Debye): 4.6913
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 932.7727
Zero-point vibrational energy (Hartree): 0.143842
Internal energy at 0 K (Hartree): -360.024122
Internal energy at 298.15 K (Hartree): -360.016015
Enthalpy at 298.15 K (Hartree): -360.015071
Free energy at 298.15 K (Hartree): -360.05652
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1591.502130998
Atomization energy at 298.15 K (kcal/mol): -1601.523449728
Atomization enthalpy at 298.15 K (kcal/mol): -1611.006993245
Atomization free energy at 298.15 K (kcal/mol): -1477.721571609