Molecule SMILES: C1OC23C4CC2(C4)NC13
Rotational constants A, B, C (GHz): 3.29041, 1.8906, 1.56327
Dipole moment mu (Debye): 0.4573
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 893.7541
Zero-point vibrational energy (Hartree): 0.149182
Internal energy at 0 K (Hartree): -401.788025
Internal energy at 298.15 K (Hartree): -401.781525
Enthalpy at 298.15 K (Hartree): -401.780581
Free energy at 298.15 K (Hartree): -401.818418
Heat capacity at 298.15 K (cal/mol K): 27.775
Atomization energy at 0 K (kcal/mol): -1700.3761975161
Atomization energy at 298.15 K (kcal/mol): -1712.2957309711
Atomization enthalpy at 298.15 K (kcal/mol): -1722.371642984
Atomization free energy at 298.15 K (kcal/mol): -1576.570554343