Molecule SMILES: CC1OCC2(C)C1N2C
Rotational constants A, B, C (GHz): 2.25621, 1.53198, 1.30689
Dipole moment mu (Debye): 0.801
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1143.3998
Zero-point vibrational energy (Hartree): 0.193442
Internal energy at 0 K (Hartree): -404.333541
Internal energy at 298.15 K (Hartree): -404.324151
Enthalpy at 298.15 K (Hartree): -404.323207
Free energy at 298.15 K (Hartree): -404.367033
Heat capacity at 298.15 K (cal/mol K): 35.834
Atomization energy at 0 K (kcal/mol): -2042.0071573321
Atomization energy at 298.15 K (kcal/mol): -2055.667400753
Atomization enthalpy at 298.15 K (kcal/mol): -2068.115296786
Atomization free energy at 298.15 K (kcal/mol): -1893.404241006