Molecule SMILES: N#CC1CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.16693, 1.52361, 1.45512
Dipole moment mu (Debye): 2.5449
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 955.5414
Zero-point vibrational energy (Hartree): 0.139409
Internal energy at 0 K (Hartree): -380.854821
Internal energy at 298.15 K (Hartree): -380.847997
Enthalpy at 298.15 K (Hartree): -380.847053
Free energy at 298.15 K (Hartree): -380.886138
Heat capacity at 298.15 K (cal/mol K): 27.083
Atomization energy at 0 K (kcal/mol): -1730.362970099
Atomization energy at 298.15 K (kcal/mol): -1741.1906378941
Atomization enthalpy at 298.15 K (kcal/mol): -1750.673553902
Atomization free energy at 298.15 K (kcal/mol): -1613.7705428811