Molecule SMILES: CC1OC11CC2(C)NC12
Rotational constants A, B, C (GHz): 3.94599, 1.04778, 1.03072
Dipole moment mu (Debye): 1.4602
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1281.6495
Zero-point vibrational energy (Hartree): 0.169298
Internal energy at 0 K (Hartree): -403.092083
Internal energy at 298.15 K (Hartree): -403.08319
Enthalpy at 298.15 K (Hartree): -403.082246
Free energy at 298.15 K (Hartree): -403.125358
Heat capacity at 298.15 K (cal/mol K): 34.174
Atomization energy at 0 K (kcal/mol): -1890.8327091241
Atomization energy at 298.15 K (kcal/mol): -1903.02771903
Atomization enthalpy at 298.15 K (kcal/mol): -1914.289623053
Atomization free energy at 298.15 K (kcal/mol): -1755.464585117