Molecule SMILES: COC1C2NC(=O)NC12
Rotational constants A, B, C (GHz): 2.66825, 1.5124, 1.28346
Dipole moment mu (Debye): 4.4909
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1038.9905
Zero-point vibrational energy (Hartree): 0.137342
Internal energy at 0 K (Hartree): -455.155304
Internal energy at 298.15 K (Hartree): -455.147228
Enthalpy at 298.15 K (Hartree): -455.146284
Free energy at 298.15 K (Hartree): -455.188092
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1645.56705142
Atomization energy at 298.15 K (kcal/mol): -1655.607822929
Atomization enthalpy at 298.15 K (kcal/mol): -1665.090738937
Atomization free energy at 298.15 K (kcal/mol): -1529.385642597