Molecule SMILES: OC1C2NC2C(=O)C1=O
Rotational constants A, B, C (GHz): 2.46812, 1.84209, 1.20239
Dipole moment mu (Debye): 4.1397
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0917
HOMO-LUMO gap (Hartree): 0.1525
Electronic spatial extent r2 (Bohr^2): 974.7335
Zero-point vibrational energy (Hartree): 0.100531
Internal energy at 0 K (Hartree): -473.81452
Internal energy at 298.15 K (Hartree): -473.806894
Enthalpy at 298.15 K (Hartree): -473.80595
Free energy at 298.15 K (Hartree): -473.846752
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1444.3355827731
Atomization energy at 298.15 K (kcal/mol): -1451.9930751001
Atomization enthalpy at 298.15 K (kcal/mol): -1459.697003093
Atomization free energy at 298.15 K (kcal/mol): -1347.913804851