Molecule SMILES: N#CC12CC1CC1NC21
Rotational constants A, B, C (GHz): 3.21217, 1.42092, 1.25116
Dipole moment mu (Debye): 4.3568
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1032.7208
Zero-point vibrational energy (Hartree): 0.138765
Internal energy at 0 K (Hartree): -380.857735
Internal energy at 298.15 K (Hartree): -380.850647
Enthalpy at 298.15 K (Hartree): -380.849703
Free energy at 298.15 K (Hartree): -380.889107
Heat capacity at 298.15 K (cal/mol K): 28.522
Atomization energy at 0 K (kcal/mol): -1732.191531325
Atomization energy at 298.15 K (kcal/mol): -1742.853536744
Atomization enthalpy at 298.15 K (kcal/mol): -1752.336452752
Atomization free energy at 298.15 K (kcal/mol): -1615.6336171021