Molecule SMILES: CNC(CO)(C=O)C=O
Rotational constants A, B, C (GHz): 1.86583, 1.43833, 1.21965
Dipole moment mu (Debye): 3.2985
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1958
Electronic spatial extent r2 (Bohr^2): 1154.5066
Zero-point vibrational energy (Hartree): 0.143232
Internal energy at 0 K (Hartree): -476.207848
Internal energy at 298.15 K (Hartree): -476.197085
Enthalpy at 298.15 K (Hartree): -476.196141
Free energy at 298.15 K (Hartree): -476.244436
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -1690.4672028971
Atomization energy at 298.15 K (kcal/mol): -1699.710410467
Atomization enthalpy at 298.15 K (kcal/mol): -1709.78632248
Atomization free energy at 298.15 K (kcal/mol): -1570.036930635