Molecule SMILES: OCC1COCC2NC12
Rotational constants A, B, C (GHz): 2.93209, 1.27716, 0.98354
Dipole moment mu (Debye): 2.9099
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1220.0668
Zero-point vibrational energy (Hartree): 0.173059
Internal energy at 0 K (Hartree): -440.252293
Internal energy at 298.15 K (Hartree): -440.243891
Enthalpy at 298.15 K (Hartree): -440.242947
Free energy at 298.15 K (Hartree): -440.285419
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1854.6900732511
Atomization energy at 298.15 K (kcal/mol): -1867.1925625671
Atomization enthalpy at 298.15 K (kcal/mol): -1878.45446659
Atomization free energy at 298.15 K (kcal/mol): -1718.972426731