Molecule SMILES: OC1C(O)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.52567, 1.63907, 1.134
Dipole moment mu (Debye): 2.0818
Isotropic polarizability alpha (Bohr^3): 64.16
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1034.6845
Zero-point vibrational energy (Hartree): 0.113744
Internal energy at 0 K (Hartree): -491.123916
Internal energy at 298.15 K (Hartree): -491.116025
Enthalpy at 298.15 K (Hartree): -491.115081
Free energy at 298.15 K (Hartree): -491.156328
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1489.5375660791
Atomization energy at 298.15 K (kcal/mol): -1497.916693756
Atomization enthalpy at 298.15 K (kcal/mol): -1506.213617754
Atomization free energy at 298.15 K (kcal/mol): -1386.235151972