Molecule SMILES: C1OC11CCN2CC12
Rotational constants A, B, C (GHz): 4.05521, 1.93468, 1.62368
Dipole moment mu (Debye): 2.4824
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 830.0735
Zero-point vibrational energy (Hartree): 0.143875
Internal energy at 0 K (Hartree): -363.820964
Internal energy at 298.15 K (Hartree): -363.814445
Enthalpy at 298.15 K (Hartree): -363.813501
Free energy at 298.15 K (Hartree): -363.851417
Heat capacity at 298.15 K (cal/mol K): 26.116
Atomization energy at 0 K (kcal/mol): -1624.8937674151
Atomization energy at 298.15 K (kcal/mol): -1635.912197946
Atomization enthalpy at 298.15 K (kcal/mol): -1645.395741463
Atomization free energy at 298.15 K (kcal/mol): -1510.252893187