Molecule SMILES: OC1CC11OCC2NC12
Rotational constants A, B, C (GHz): 3.26236, 1.34781, 1.2512
Dipole moment mu (Debye): 4.0088
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 1063.9685
Zero-point vibrational energy (Hartree): 0.148166
Internal energy at 0 K (Hartree): -439.032245
Internal energy at 298.15 K (Hartree): -439.024438
Enthalpy at 298.15 K (Hartree): -439.023494
Free energy at 298.15 K (Hartree): -439.064473
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1716.9505927331
Atomization energy at 298.15 K (kcal/mol): -1728.049344416
Atomization enthalpy at 298.15 K (kcal/mol): -1738.125256429
Atomization free energy at 298.15 K (kcal/mol): -1594.0404049031