Molecule SMILES: N#CC1C2CC1C1NC21
Rotational constants A, B, C (GHz): 4.03977, 1.32074, 1.24482
Dipole moment mu (Debye): 5.4879
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1023.6608
Zero-point vibrational energy (Hartree): 0.139314
Internal energy at 0 K (Hartree): -380.829595
Internal energy at 298.15 K (Hartree): -380.822966
Enthalpy at 298.15 K (Hartree): -380.822022
Free energy at 298.15 K (Hartree): -380.860496
Heat capacity at 298.15 K (cal/mol K): 27.29
Atomization energy at 0 K (kcal/mol): -1714.533428065
Atomization energy at 298.15 K (kcal/mol): -1725.4834601151
Atomization enthalpy at 298.15 K (kcal/mol): -1734.966376123
Atomization free energy at 298.15 K (kcal/mol): -1597.679957103