Molecule SMILES: N#CCC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.71261, 1.0377, 0.96032
Dipole moment mu (Debye): 4.1293
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1261.0105
Zero-point vibrational energy (Hartree): 0.161461
Internal energy at 0 K (Hartree): -382.06742
Internal energy at 298.15 K (Hartree): -382.059323
Enthalpy at 298.15 K (Hartree): -382.058379
Free energy at 298.15 K (Hartree): -382.100639
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1863.4281360761
Atomization energy at 298.15 K (kcal/mol): -1875.2340904021
Atomization enthalpy at 298.15 K (kcal/mol): -1885.90299842
Atomization free energy at 298.15 K (kcal/mol): -1734.658269204