Molecule SMILES: OCC(=O)C1CN1C=O
Rotational constants A, B, C (GHz): 3.8091, 0.94758, 0.82744
Dipole moment mu (Debye): 3.835
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1350.9923
Zero-point vibrational energy (Hartree): 0.121923
Internal energy at 0 K (Hartree): -475.021043
Internal energy at 298.15 K (Hartree): -475.012007
Enthalpy at 298.15 K (Hartree): -475.011063
Free energy at 298.15 K (Hartree): -475.055791
Heat capacity at 298.15 K (cal/mol K): 31.564
Atomization energy at 0 K (kcal/mol): -1573.5880040661
Atomization energy at 298.15 K (kcal/mol): -1582.137814191
Atomization enthalpy at 298.15 K (kcal/mol): -1591.027734194
Atomization free energy at 298.15 K (kcal/mol): -1465.374077016