Molecule SMILES: CC1OCCN2CC12
Rotational constants A, B, C (GHz): 3.16235, 2.21146, 1.51561
Dipole moment mu (Debye): 0.5077
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 884.3088
Zero-point vibrational energy (Hartree): 0.167283
Internal energy at 0 K (Hartree): -365.037534
Internal energy at 298.15 K (Hartree): -365.030245
Enthalpy at 298.15 K (Hartree): -365.029301
Free energy at 298.15 K (Hartree): -365.068804
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1760.450771631
Atomization energy at 298.15 K (kcal/mol): -1772.76312572
Atomization enthalpy at 298.15 K (kcal/mol): -1783.432661247
Atomization free energy at 298.15 K (kcal/mol): -1632.951610484