Molecule SMILES: CC12C3C1C1(C)N2C31C
Rotational constants A, B, C (GHz): 2.65374, 1.62669, 1.29539
Dipole moment mu (Debye): 1.5932
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1091.8921
Zero-point vibrational energy (Hartree): 0.168506
Internal energy at 0 K (Hartree): -365.917672
Internal energy at 298.15 K (Hartree): -365.908812
Enthalpy at 298.15 K (Hartree): -365.907867
Free energy at 298.15 K (Hartree): -365.950411
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1918.064089688
Atomization energy at 298.15 K (kcal/mol): -1930.2804349001
Atomization enthalpy at 298.15 K (kcal/mol): -1941.541711414
Atomization free energy at 298.15 K (kcal/mol): -1782.6156445291