Molecule SMILES: COC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.34304, 1.94805, 1.54209
Dipole moment mu (Debye): 3.5307
Isotropic polarizability alpha (Bohr^3): 61.44
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 847.1101
Zero-point vibrational energy (Hartree): 0.118725
Internal energy at 0 K (Hartree): -399.773725
Internal energy at 298.15 K (Hartree): -399.766436
Enthalpy at 298.15 K (Hartree): -399.765492
Free energy at 298.15 K (Hartree): -399.805594
Heat capacity at 298.15 K (cal/mol K): 26.655
Atomization energy at 0 K (kcal/mol): -1458.917636915
Atomization energy at 298.15 K (kcal/mol): -1467.6751525191
Atomization enthalpy at 298.15 K (kcal/mol): -1475.972704026
Atomization free energy at 298.15 K (kcal/mol): -1358.280253531