Molecule SMILES: N#CC1C2CCN1CC2
Rotational constants A, B, C (GHz): 3.07375, 1.44541, 1.4223
Dipole moment mu (Debye): 4.4366
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1011.2489
Zero-point vibrational energy (Hartree): 0.163821
Internal energy at 0 K (Hartree): -382.086355
Internal energy at 298.15 K (Hartree): -382.0792
Enthalpy at 298.15 K (Hartree): -382.078256
Free energy at 298.15 K (Hartree): -382.11781
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1875.3100189911
Atomization energy at 298.15 K (kcal/mol): -1887.7070867951
Atomization enthalpy at 298.15 K (kcal/mol): -1898.375994813
Atomization free energy at 298.15 K (kcal/mol): -1745.4332262431