Molecule SMILES: O=C1NC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.78549, 2.17535, 1.49701
Dipole moment mu (Debye): 1.5395
Isotropic polarizability alpha (Bohr^3): 51.73
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 758.6724
Zero-point vibrational energy (Hartree): 0.073236
Internal energy at 0 K (Hartree): -434.576995
Internal energy at 298.15 K (Hartree): -434.571052
Enthalpy at 298.15 K (Hartree): -434.570108
Free energy at 298.15 K (Hartree): -434.607222
Heat capacity at 298.15 K (cal/mol K): 22.121
Atomization energy at 0 K (kcal/mol): -1199.47717841
Atomization energy at 298.15 K (kcal/mol): -1205.524482643
Atomization enthalpy at 298.15 K (kcal/mol): -1211.45005013
Atomization free energy at 298.15 K (kcal/mol): -1124.29532512