Molecule SMILES: CC1C2OC11CN(C)C21
Rotational constants A, B, C (GHz): 3.59743, 1.25855, 1.1786
Dipole moment mu (Debye): 1.7438
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0456
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1155.8173
Zero-point vibrational energy (Hartree): 0.169019
Internal energy at 0 K (Hartree): -402.977351
Internal energy at 298.15 K (Hartree): -402.96905
Enthalpy at 298.15 K (Hartree): -402.968106
Free energy at 298.15 K (Hartree): -403.009594
Heat capacity at 298.15 K (cal/mol K): 32.99
Atomization energy at 0 K (kcal/mol): -1818.8373465361
Atomization energy at 298.15 K (kcal/mol): -1831.40384177
Atomization enthalpy at 298.15 K (kcal/mol): -1842.665745793
Atomization free energy at 298.15 K (kcal/mol): -1682.821633241