Molecule SMILES: CC1COC(C)C2NC12
Rotational constants A, B, C (GHz): 2.64788, 1.49783, 1.19407
Dipole moment mu (Debye): 2.464
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1149.9467
Zero-point vibrational energy (Hartree): 0.195755
Internal energy at 0 K (Hartree): -404.337011
Internal energy at 298.15 K (Hartree): -404.328362
Enthalpy at 298.15 K (Hartree): -404.327418
Free energy at 298.15 K (Hartree): -404.369914
Heat capacity at 298.15 K (cal/mol K): 34.111
Atomization energy at 0 K (kcal/mol): -2044.1846135621
Atomization energy at 298.15 K (kcal/mol): -2058.3098411521
Atomization enthalpy at 298.15 K (kcal/mol): -2070.757737185
Atomization free energy at 298.15 K (kcal/mol): -1895.212094435