Molecule SMILES: CC1C2OC3C2N(C)C13
Rotational constants A, B, C (GHz): 2.79239, 1.74764, 1.36841
Dipole moment mu (Debye): 1.6146
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1015.3147
Zero-point vibrational energy (Hartree): 0.171909
Internal energy at 0 K (Hartree): -403.08751
Internal energy at 298.15 K (Hartree): -403.079858
Enthalpy at 298.15 K (Hartree): -403.078913
Free energy at 298.15 K (Hartree): -403.119217
Heat capacity at 298.15 K (cal/mol K): 30.874
Atomization energy at 0 K (kcal/mol): -1887.9631104671
Atomization energy at 298.15 K (kcal/mol): -1900.936859042
Atomization enthalpy at 298.15 K (kcal/mol): -1912.198135556
Atomization free energy at 298.15 K (kcal/mol): -1751.611052348