Molecule SMILES: C1C2N1C13CCC21CC3
Rotational constants A, B, C (GHz): 2.61219, 2.02084, 1.70976
Dipole moment mu (Debye): 1.5689
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 915.0918
Zero-point vibrational energy (Hartree): 0.17262
Internal energy at 0 K (Hartree): -365.905823
Internal energy at 298.15 K (Hartree): -365.898846
Enthalpy at 298.15 K (Hartree): -365.897902
Free energy at 298.15 K (Hartree): -365.936537
Heat capacity at 298.15 K (cal/mol K): 29.939
Atomization energy at 0 K (kcal/mol): -1910.628735547
Atomization energy at 298.15 K (kcal/mol): -1924.026680206
Atomization enthalpy at 298.15 K (kcal/mol): -1935.288584229
Atomization free energy at 298.15 K (kcal/mol): -1773.909584663