Molecule SMILES: NCC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 2.3875, 1.22764, 0.96981
Dipole moment mu (Debye): 3.1759
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1224.0492
Zero-point vibrational energy (Hartree): 0.124505
Internal energy at 0 K (Hartree): -396.93385
Internal energy at 298.15 K (Hartree): -396.924693
Enthalpy at 298.15 K (Hartree): -396.923749
Free energy at 298.15 K (Hartree): -396.968042
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1631.350207516
Atomization energy at 298.15 K (kcal/mol): -1639.824716561
Atomization enthalpy at 298.15 K (kcal/mol): -1648.714636564
Atomization free energy at 298.15 K (kcal/mol): -1522.9392426401