Molecule SMILES: c1cnoc(=O)c(=O)n1
Rotational constants A, B, C (GHz): 2.48919, 1.94846, 1.32973
Dipole moment mu (Debye): 5.0736
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.119
HOMO-LUMO gap (Hartree): 0.1626
Electronic spatial extent r2 (Bohr^2): 895.7156
Zero-point vibrational energy (Hartree): 0.064465
Internal energy at 0 K (Hartree): -488.656895
Internal energy at 298.15 K (Hartree): -488.649763
Enthalpy at 298.15 K (Hartree): -488.648818
Free energy at 298.15 K (Hartree): -488.688962
Heat capacity at 298.15 K (cal/mol K): 25.315
Atomization energy at 0 K (kcal/mol): -1197.1629252181
Atomization energy at 298.15 K (kcal/mol): -1202.46412125
Atomization enthalpy at 298.15 K (kcal/mol): -1208.388433719
Atomization free energy at 298.15 K (kcal/mol): -1120.38594405