Molecule SMILES: C1CC23NC2CCC3=C1
Rotational constants A, B, C (GHz): 3.03344, 1.67904, 1.24669
Dipole moment mu (Debye): 1.6244
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1049.7437
Zero-point vibrational energy (Hartree): 0.174663
Internal energy at 0 K (Hartree): -366.016964
Internal energy at 298.15 K (Hartree): -366.00972
Enthalpy at 298.15 K (Hartree): -366.008776
Free energy at 298.15 K (Hartree): -366.048535
Heat capacity at 298.15 K (cal/mol K): 29.659
Atomization energy at 0 K (kcal/mol): -1980.370713316
Atomization energy at 298.15 K (kcal/mol): -1993.6011130721
Atomization enthalpy at 298.15 K (kcal/mol): -2004.863017095
Atomization free energy at 298.15 K (kcal/mol): -1844.189337645