Molecule SMILES: CCOC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.59159, 1.4562, 1.12765
Dipole moment mu (Debye): 3.6615
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1123.4584
Zero-point vibrational energy (Hartree): 0.147032
Internal energy at 0 K (Hartree): -439.065523
Internal energy at 298.15 K (Hartree): -439.056976
Enthalpy at 298.15 K (Hartree): -439.056032
Free energy at 298.15 K (Hartree): -439.099498
Heat capacity at 298.15 K (cal/mol K): 31.604
Atomization energy at 0 K (kcal/mol): -1737.832837235
Atomization energy at 298.15 K (kcal/mol): -1748.4672322581
Atomization enthalpy at 298.15 K (kcal/mol): -1758.543144271
Atomization free energy at 298.15 K (kcal/mol): -1616.018907628