Molecule SMILES: C1CC23OC4C2CN1C34
Rotational constants A, B, C (GHz): 3.07493, 2.14748, 1.71516
Dipole moment mu (Debye): 1.571
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 839.9493
Zero-point vibrational energy (Hartree): 0.1511
Internal energy at 0 K (Hartree): -401.84854
Internal energy at 298.15 K (Hartree): -401.842615
Enthalpy at 298.15 K (Hartree): -401.841671
Free energy at 298.15 K (Hartree): -401.878398
Heat capacity at 298.15 K (cal/mol K): 26.052
Atomization energy at 0 K (kcal/mol): -1738.3499046511
Atomization energy at 298.15 K (kcal/mol): -1750.6302557811
Atomization enthalpy at 298.15 K (kcal/mol): -1760.706167794
Atomization free energy at 298.15 K (kcal/mol): -1614.208544163