Molecule SMILES: OC1C2C1C(=O)N2C=O
Rotational constants A, B, C (GHz): 2.50584, 1.51444, 1.23618
Dipole moment mu (Debye): 5.0886
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1017.1099
Zero-point vibrational energy (Hartree): 0.099354
Internal energy at 0 K (Hartree): -473.819516
Internal energy at 298.15 K (Hartree): -473.811411
Enthalpy at 298.15 K (Hartree): -473.810467
Free energy at 298.15 K (Hartree): -473.852931
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1447.4706177371
Atomization energy at 298.15 K (kcal/mol): -1454.827533253
Atomization enthalpy at 298.15 K (kcal/mol): -1462.531461246
Atomization free energy at 298.15 K (kcal/mol): -1351.7911829621