Molecule SMILES: OC1C(=O)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.32793, 1.71863, 1.40572
Dipole moment mu (Debye): 4.67
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 944.3844
Zero-point vibrational energy (Hartree): 0.101107
Internal energy at 0 K (Hartree): -473.816195
Internal energy at 298.15 K (Hartree): -473.808761
Enthalpy at 298.15 K (Hartree): -473.807817
Free energy at 298.15 K (Hartree): -473.848234
Heat capacity at 298.15 K (cal/mol K): 28.031
Atomization energy at 0 K (kcal/mol): -1445.386660348
Atomization energy at 298.15 K (kcal/mol): -1453.164634403
Atomization enthalpy at 298.15 K (kcal/mol): -1460.868562396
Atomization free energy at 298.15 K (kcal/mol): -1348.843773189