Molecule SMILES: N#CC1CC2CCN1C2
Rotational constants A, B, C (GHz): 3.08903, 1.45487, 1.365
Dipole moment mu (Debye): 4.3706
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1019.4872
Zero-point vibrational energy (Hartree): 0.163841
Internal energy at 0 K (Hartree): -382.086351
Internal energy at 298.15 K (Hartree): -382.079247
Enthalpy at 298.15 K (Hartree): -382.078303
Free energy at 298.15 K (Hartree): -382.117898
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1875.307508955
Atomization energy at 298.15 K (kcal/mol): -1887.7365797181
Atomization enthalpy at 298.15 K (kcal/mol): -1898.405487736
Atomization free energy at 298.15 K (kcal/mol): -1745.4884470351