Molecule SMILES: CC12C3CN(C13)C21CC1
Rotational constants A, B, C (GHz): 2.45322, 1.98218, 1.40468
Dipole moment mu (Debye): 1.7803
Isotropic polarizability alpha (Bohr^3): 82.68
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1001.4621
Zero-point vibrational energy (Hartree): 0.17124
Internal energy at 0 K (Hartree): -365.923145
Internal energy at 298.15 K (Hartree): -365.915426
Enthalpy at 298.15 K (Hartree): -365.914482
Free energy at 298.15 K (Hartree): -365.954752
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1921.498446445
Atomization energy at 298.15 K (kcal/mol): -1934.4307794261
Atomization enthalpy at 298.15 K (kcal/mol): -1945.692683449
Atomization free energy at 298.15 K (kcal/mol): -1785.339661098