Molecule SMILES: COC(C=O)C(N)=O
Rotational constants A, B, C (GHz): 2.91525, 1.65475, 1.20051
Dipole moment mu (Debye): 3.1777
Isotropic polarizability alpha (Bohr^3): 58.95
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 994.1006
Zero-point vibrational energy (Hartree): 0.116085
Internal energy at 0 K (Hartree): -436.963177
Internal energy at 298.15 K (Hartree): -436.954173
Enthalpy at 298.15 K (Hartree): -436.953229
Free energy at 298.15 K (Hartree): -436.997284
Heat capacity at 298.15 K (cal/mol K): 30.798
Atomization energy at 0 K (kcal/mol): -1441.1246192201
Atomization energy at 298.15 K (kcal/mol): -1448.80532938
Atomization enthalpy at 298.15 K (kcal/mol): -1457.102880887
Atomization free energy at 298.15 K (kcal/mol): -1341.635577306