Molecule SMILES: N#CCC1NCC1C#N
Rotational constants A, B, C (GHz): 2.95517, 1.08337, 0.863
Dipole moment mu (Debye): 4.6565
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1290.2171
Zero-point vibrational energy (Hartree): 0.125478
Internal energy at 0 K (Hartree): -396.933154
Internal energy at 298.15 K (Hartree): -396.924626
Enthalpy at 298.15 K (Hartree): -396.923682
Free energy at 298.15 K (Hartree): -396.967266
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1630.913461252
Atomization energy at 298.15 K (kcal/mol): -1639.782673458
Atomization enthalpy at 298.15 K (kcal/mol): -1648.672593461
Atomization free energy at 298.15 K (kcal/mol): -1522.452295656