Molecule SMILES: CC1N(C)C2COC12C
Rotational constants A, B, C (GHz): 2.14911, 1.56332, 1.32766
Dipole moment mu (Debye): 1.9594
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1143.1726
Zero-point vibrational energy (Hartree): 0.192396
Internal energy at 0 K (Hartree): -404.311294
Internal energy at 298.15 K (Hartree): -404.301787
Enthalpy at 298.15 K (Hartree): -404.300843
Free energy at 298.15 K (Hartree): -404.345022
Heat capacity at 298.15 K (cal/mol K): 36.011
Atomization energy at 0 K (kcal/mol): -2028.046964609
Atomization energy at 298.15 K (kcal/mol): -2041.6337894771
Atomization enthalpy at 298.15 K (kcal/mol): -2054.08168551
Atomization free energy at 298.15 K (kcal/mol): -1879.592140407