Molecule SMILES: CC1COC1(C)C1CN1
Rotational constants A, B, C (GHz): 2.71235, 1.26609, 1.1713
Dipole moment mu (Debye): 2.8007
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1206.1144
Zero-point vibrational energy (Hartree): 0.193752
Internal energy at 0 K (Hartree): -404.311304
Internal energy at 298.15 K (Hartree): -404.301829
Enthalpy at 298.15 K (Hartree): -404.300885
Free energy at 298.15 K (Hartree): -404.345603
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -2028.0532396991
Atomization energy at 298.15 K (kcal/mol): -2041.660144855
Atomization enthalpy at 298.15 K (kcal/mol): -2054.108040888
Atomization free energy at 298.15 K (kcal/mol): -1879.956723136