Molecule SMILES: OC1C2NC1C(=O)C2=O
Rotational constants A, B, C (GHz): 2.92766, 1.5076, 1.22592
Dipole moment mu (Debye): 3.1778
Isotropic polarizability alpha (Bohr^3): 63.69
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.1417
Electronic spatial extent r2 (Bohr^2): 987.7539
Zero-point vibrational energy (Hartree): 0.101782
Internal energy at 0 K (Hartree): -473.803261
Internal energy at 298.15 K (Hartree): -473.796166
Enthalpy at 298.15 K (Hartree): -473.795222
Free energy at 298.15 K (Hartree): -473.834852
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1437.2704589421
Atomization energy at 298.15 K (kcal/mol): -1445.2611585481
Atomization enthalpy at 298.15 K (kcal/mol): -1452.9650865411
Atomization free energy at 298.15 K (kcal/mol): -1340.446447751