Molecule SMILES: CC12C3CN3C1CC2O
Rotational constants A, B, C (GHz): 2.13521, 1.86319, 1.54623
Dipole moment mu (Debye): 2.5158
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 999.0636
Zero-point vibrational energy (Hartree): 0.170865
Internal energy at 0 K (Hartree): -403.073168
Internal energy at 298.15 K (Hartree): -403.064987
Enthalpy at 298.15 K (Hartree): -403.064043
Free energy at 298.15 K (Hartree): -403.105165
Heat capacity at 298.15 K (cal/mol K): 32.977
Atomization energy at 0 K (kcal/mol): -1878.963376389
Atomization energy at 298.15 K (kcal/mol): -1891.605172703
Atomization enthalpy at 298.15 K (kcal/mol): -1902.867076726
Atomization free energy at 298.15 K (kcal/mol): -1742.79329588