Molecule SMILES: CC12C3C1C1(C)CN3C21
Rotational constants A, B, C (GHz): 2.92384, 1.74203, 1.38598
Dipole moment mu (Debye): 1.7731
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1017.7881
Zero-point vibrational energy (Hartree): 0.171342
Internal energy at 0 K (Hartree): -365.929748
Internal energy at 298.15 K (Hartree): -365.922076
Enthalpy at 298.15 K (Hartree): -365.921132
Free energy at 298.15 K (Hartree): -365.961282
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1925.6418883721
Atomization energy at 298.15 K (kcal/mol): -1938.6037142761
Atomization enthalpy at 298.15 K (kcal/mol): -1949.865618299
Atomization free energy at 298.15 K (kcal/mol): -1789.4372948681