Molecule SMILES: OC12C3OC1C3NC2=O
Rotational constants A, B, C (GHz): 3.05803, 1.92643, 1.35851
Dipole moment mu (Debye): 3.1571
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 880.9017
Zero-point vibrational energy (Hartree): 0.10106
Internal energy at 0 K (Hartree): -473.776485
Internal energy at 298.15 K (Hartree): -473.769733
Enthalpy at 298.15 K (Hartree): -473.768789
Free energy at 298.15 K (Hartree): -473.807334
Heat capacity at 298.15 K (cal/mol K): 27.102
Atomization energy at 0 K (kcal/mol): -1420.4682779581
Atomization energy at 298.15 K (kcal/mol): -1428.674213151
Atomization enthalpy at 298.15 K (kcal/mol): -1436.3781411441
Atomization free energy at 298.15 K (kcal/mol): -1323.178655089