Molecule SMILES: C1CNCc2c1non2
Rotational constants A, B, C (GHz): 3.47187, 1.54669, 1.11524
Dipole moment mu (Debye): 3.6697
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1032.5032
Zero-point vibrational energy (Hartree): 0.127928
Internal energy at 0 K (Hartree): -434.033604
Internal energy at 298.15 K (Hartree): -434.026876
Enthalpy at 298.15 K (Hartree): -434.025932
Free energy at 298.15 K (Hartree): -434.064852
Heat capacity at 298.15 K (cal/mol K): 26.429
Atomization energy at 0 K (kcal/mol): -1557.270887539
Atomization energy at 298.15 K (kcal/mol): -1567.268988436
Atomization enthalpy at 298.15 K (kcal/mol): -1576.158908439
Atomization free energy at 298.15 K (kcal/mol): -1446.756512495