Molecule SMILES: CC1(C)OCCC2NC12
Rotational constants A, B, C (GHz): 2.35852, 1.66469, 1.31214
Dipole moment mu (Debye): 2.4711
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1097.124
Zero-point vibrational energy (Hartree): 0.195162
Internal energy at 0 K (Hartree): -404.337798
Internal energy at 298.15 K (Hartree): -404.329112
Enthalpy at 298.15 K (Hartree): -404.328168
Free energy at 298.15 K (Hartree): -404.370439
Heat capacity at 298.15 K (cal/mol K): 34.819
Atomization energy at 0 K (kcal/mol): -2044.6784631451
Atomization energy at 298.15 K (kcal/mol): -2058.780472902
Atomization enthalpy at 298.15 K (kcal/mol): -2071.228368935
Atomization free energy at 298.15 K (kcal/mol): -1895.54153666