Molecule SMILES: C1CC23NC12CC1OC31
Rotational constants A, B, C (GHz): 3.0631, 1.78708, 1.61977
Dipole moment mu (Debye): 1.3782
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 903.1135
Zero-point vibrational energy (Hartree): 0.150154
Internal energy at 0 K (Hartree): -401.882301
Internal energy at 298.15 K (Hartree): -401.87566
Enthalpy at 298.15 K (Hartree): -401.874716
Free energy at 298.15 K (Hartree): -401.912962
Heat capacity at 298.15 K (cal/mol K): 27.794
Atomization energy at 0 K (kcal/mol): -1759.535236
Atomization energy at 298.15 K (kcal/mol): -1771.366290686
Atomization enthalpy at 298.15 K (kcal/mol): -1781.442202699
Atomization free energy at 298.15 K (kcal/mol): -1635.897765239