Molecule SMILES: C1C2N3C1C21CCCC31
Rotational constants A, B, C (GHz): 3.64263, 1.60881, 1.37954
Dipole moment mu (Debye): 1.9642
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 995.6721
Zero-point vibrational energy (Hartree): 0.173648
Internal energy at 0 K (Hartree): -365.905591
Internal energy at 298.15 K (Hartree): -365.898748
Enthalpy at 298.15 K (Hartree): -365.897804
Free energy at 298.15 K (Hartree): -365.936824
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1910.483153459
Atomization energy at 298.15 K (kcal/mol): -1923.9651843241
Atomization enthalpy at 298.15 K (kcal/mol): -1935.227088347
Atomization free energy at 298.15 K (kcal/mol): -1774.089679746