Molecule SMILES: OCCC(NC=O)C=O
Rotational constants A, B, C (GHz): 1.85246, 1.16498, 0.76608
Dipole moment mu (Debye): 0.6833
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1445.0516
Zero-point vibrational energy (Hartree): 0.145323
Internal energy at 0 K (Hartree): -476.249124
Internal energy at 298.15 K (Hartree): -476.238997
Enthalpy at 298.15 K (Hartree): -476.238053
Free energy at 298.15 K (Hartree): -476.285317
Heat capacity at 298.15 K (cal/mol K): 34.648
Atomization energy at 0 K (kcal/mol): -1716.368264381
Atomization energy at 298.15 K (kcal/mol): -1726.010567675
Atomization enthalpy at 298.15 K (kcal/mol): -1736.086479688
Atomization free energy at 298.15 K (kcal/mol): -1595.690126064