Molecule SMILES: OCCC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 2.88799, 1.21366, 1.14555
Dipole moment mu (Debye): 5.3231
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1148.5447
Zero-point vibrational energy (Hartree): 0.148
Internal energy at 0 K (Hartree): -439.070559
Internal energy at 298.15 K (Hartree): -439.062097
Enthalpy at 298.15 K (Hartree): -439.061153
Free energy at 298.15 K (Hartree): -439.104016
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1740.992972559
Atomization energy at 298.15 K (kcal/mol): -1751.680705847
Atomization enthalpy at 298.15 K (kcal/mol): -1761.75661786
Atomization free energy at 298.15 K (kcal/mol): -1618.8539932901