Molecule SMILES: N#CCCN1CC2CC12
Rotational constants A, B, C (GHz): 5.31877, 0.75084, 0.71602
Dipole moment mu (Debye): 4.4555
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1569.344
Zero-point vibrational energy (Hartree): 0.159786
Internal energy at 0 K (Hartree): -382.035109
Internal energy at 298.15 K (Hartree): -382.026578
Enthalpy at 298.15 K (Hartree): -382.025634
Free energy at 298.15 K (Hartree): -382.069122
Heat capacity at 298.15 K (cal/mol K): 31.634
Atomization energy at 0 K (kcal/mol): -1843.152692777
Atomization energy at 298.15 K (kcal/mol): -1854.686308197
Atomization enthalpy at 298.15 K (kcal/mol): -1865.355216215
Atomization free energy at 298.15 K (kcal/mol): -1714.881068051