Molecule SMILES: OC(C=O)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.31911, 0.93784, 0.79498
Dipole moment mu (Debye): 1.6732
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1375.3977
Zero-point vibrational energy (Hartree): 0.097681
Internal energy at 0 K (Hartree): -510.985841
Internal energy at 298.15 K (Hartree): -510.976691
Enthalpy at 298.15 K (Hartree): -510.975747
Free energy at 298.15 K (Hartree): -511.021019
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1415.1651993991
Atomization energy at 298.15 K (kcal/mol): -1421.865740501
Atomization enthalpy at 298.15 K (kcal/mol): -1429.569668494
Atomization free energy at 298.15 K (kcal/mol): -1320.3360393191