Molecule SMILES: CC(CO)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.40968, 1.12534, 0.9917
Dipole moment mu (Debye): 6.6299
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1275.7711
Zero-point vibrational energy (Hartree): 0.144713
Internal energy at 0 K (Hartree): -476.251953
Internal energy at 298.15 K (Hartree): -476.241681
Enthalpy at 298.15 K (Hartree): -476.240737
Free energy at 298.15 K (Hartree): -476.288062
Heat capacity at 298.15 K (cal/mol K): 35.206
Atomization energy at 0 K (kcal/mol): -1718.1434873421
Atomization energy at 298.15 K (kcal/mol): -1727.694801831
Atomization enthalpy at 298.15 K (kcal/mol): -1737.770713844
Atomization free energy at 298.15 K (kcal/mol): -1597.412638269