Molecule SMILES: OC1C2C(C1O)N2C=O
Rotational constants A, B, C (GHz): 4.05599, 1.02558, 0.87789
Dipole moment mu (Debye): 4.1342
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1264.0534
Zero-point vibrational energy (Hartree): 0.122983
Internal energy at 0 K (Hartree): -474.978135
Internal energy at 298.15 K (Hartree): -474.969764
Enthalpy at 298.15 K (Hartree): -474.96882
Free energy at 298.15 K (Hartree): -475.01131
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1546.6628478941
Atomization energy at 298.15 K (kcal/mol): -1555.6299515041
Atomization enthalpy at 298.15 K (kcal/mol): -1564.5198715071
Atomization free energy at 298.15 K (kcal/mol): -1437.4618491871