Molecule SMILES: N#CCC1C2CCCN12
Rotational constants A, B, C (GHz): 3.13918, 1.18377, 1.10617
Dipole moment mu (Debye): 4.6013
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1172.2894
Zero-point vibrational energy (Hartree): 0.16159
Internal energy at 0 K (Hartree): -382.066218
Internal energy at 298.15 K (Hartree): -382.058062
Enthalpy at 298.15 K (Hartree): -382.057117
Free energy at 298.15 K (Hartree): -382.099809
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1862.673870258
Atomization energy at 298.15 K (kcal/mol): -1874.4428015531
Atomization enthalpy at 298.15 K (kcal/mol): -1885.111082062
Atomization free energy at 298.15 K (kcal/mol): -1734.137436734