Molecule SMILES: OCC1(CNC1=O)C=O
Rotational constants A, B, C (GHz): 1.77194, 1.67689, 1.24447
Dipole moment mu (Debye): 3.4967
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1082.0671
Zero-point vibrational energy (Hartree): 0.122258
Internal energy at 0 K (Hartree): -475.035808
Internal energy at 298.15 K (Hartree): -475.026368
Enthalpy at 298.15 K (Hartree): -475.025424
Free energy at 298.15 K (Hartree): -475.07085
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -1582.853174451
Atomization energy at 298.15 K (kcal/mol): -1591.1494709401
Atomization enthalpy at 298.15 K (kcal/mol): -1600.039390943
Atomization free energy at 298.15 K (kcal/mol): -1474.823735047