Molecule SMILES: CC12C3C1N1CC2(C)C31
Rotational constants A, B, C (GHz): 2.30223, 2.20108, 1.57859
Dipole moment mu (Debye): 1.8993
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 952.6359
Zero-point vibrational energy (Hartree): 0.171283
Internal energy at 0 K (Hartree): -365.928637
Internal energy at 298.15 K (Hartree): -365.920977
Enthalpy at 298.15 K (Hartree): -365.920033
Free energy at 298.15 K (Hartree): -365.960101
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -1924.944725873
Atomization energy at 298.15 K (kcal/mol): -1937.914081885
Atomization enthalpy at 298.15 K (kcal/mol): -1949.175985908
Atomization free energy at 298.15 K (kcal/mol): -1788.6962067391