Molecule SMILES: C1OC11CC2C3NC3C12
Rotational constants A, B, C (GHz): 3.53711, 1.4902, 1.34629
Dipole moment mu (Debye): 2.9384
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 990.7826
Zero-point vibrational energy (Hartree): 0.14848
Internal energy at 0 K (Hartree): -401.849949
Internal energy at 298.15 K (Hartree): -401.842961
Enthalpy at 298.15 K (Hartree): -401.842017
Free energy at 298.15 K (Hartree): -401.88121
Heat capacity at 298.15 K (cal/mol K): 28.691
Atomization energy at 0 K (kcal/mol): -1739.234064832
Atomization energy at 298.15 K (kcal/mol): -1750.847373895
Atomization enthalpy at 298.15 K (kcal/mol): -1760.923285908
Atomization free energy at 298.15 K (kcal/mol): -1615.9730994711