Molecule SMILES: N#CC1CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.03543, 1.59743, 1.33094
Dipole moment mu (Debye): 5.1775
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 980.2017
Zero-point vibrational energy (Hartree): 0.138139
Internal energy at 0 K (Hartree): -380.81293
Internal energy at 298.15 K (Hartree): -380.805871
Enthalpy at 298.15 K (Hartree): -380.804927
Free energy at 298.15 K (Hartree): -380.844445
Heat capacity at 298.15 K (cal/mol K): 28.135
Atomization energy at 0 K (kcal/mol): -1704.07599058
Atomization energy at 298.15 K (kcal/mol): -1714.7561937601
Atomization enthalpy at 298.15 K (kcal/mol): -1724.239109768
Atomization free energy at 298.15 K (kcal/mol): -1587.6078101441