Molecule SMILES: CCC12C3CC1N(C)C23
Rotational constants A, B, C (GHz): 2.98909, 1.32085, 1.13813
Dipole moment mu (Debye): 0.7168
Isotropic polarizability alpha (Bohr^3): 86.52
HOMO energy (Hartree): -0.2025
LUMO energy (Hartree): 0.0945
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1209.8647
Zero-point vibrational energy (Hartree): 0.194352
Internal energy at 0 K (Hartree): -367.148388
Internal energy at 298.15 K (Hartree): -367.139624
Enthalpy at 298.15 K (Hartree): -367.13868
Free energy at 298.15 K (Hartree): -367.181723
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -2062.4978362181
Atomization energy at 298.15 K (kcal/mol): -2076.5515277821
Atomization enthalpy at 298.15 K (kcal/mol): -2088.999423815
Atomization free energy at 298.15 K (kcal/mol): -1914.0524246511