Molecule SMILES: CCC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.52129, 1.65239, 1.54464
Dipole moment mu (Debye): 1.9693
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 910.4231
Zero-point vibrational energy (Hartree): 0.166525
Internal energy at 0 K (Hartree): -327.864058
Internal energy at 298.15 K (Hartree): -327.856879
Enthalpy at 298.15 K (Hartree): -327.855935
Free energy at 298.15 K (Hartree): -327.895331
Heat capacity at 298.15 K (cal/mol K): 28.321
Atomization energy at 0 K (kcal/mol): -1788.26887311
Atomization energy at 298.15 K (kcal/mol): -1800.6508806981
Atomization enthalpy at 298.15 K (kcal/mol): -1811.320416225
Atomization free energy at 298.15 K (kcal/mol): -1661.0276181621