Molecule SMILES: N#CC12CC3CC1NC23
Rotational constants A, B, C (GHz): 3.31029, 1.58789, 1.37
Dipole moment mu (Debye): 5.3302
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 961.7079
Zero-point vibrational energy (Hartree): 0.139831
Internal energy at 0 K (Hartree): -380.842511
Internal energy at 298.15 K (Hartree): -380.835994
Enthalpy at 298.15 K (Hartree): -380.83505
Free energy at 298.15 K (Hartree): -380.873302
Heat capacity at 298.15 K (cal/mol K): 26.859
Atomization energy at 0 K (kcal/mol): -1722.638334309
Atomization energy at 298.15 K (kcal/mol): -1733.6586473671
Atomization enthalpy at 298.15 K (kcal/mol): -1743.141563375
Atomization free energy at 298.15 K (kcal/mol): -1605.7158373571