Molecule SMILES: CC1OC(C(N)=O)C1=O
Rotational constants A, B, C (GHz): 2.48813, 1.38966, 1.07975
Dipole moment mu (Debye): 2.4964
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1138.5256
Zero-point vibrational energy (Hartree): 0.122082
Internal energy at 0 K (Hartree): -475.052262
Internal energy at 298.15 K (Hartree): -475.043182
Enthalpy at 298.15 K (Hartree): -475.042238
Free energy at 298.15 K (Hartree): -475.087049
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1593.178207537
Atomization energy at 298.15 K (kcal/mol): -1601.700407266
Atomization enthalpy at 298.15 K (kcal/mol): -1610.590327269
Atomization free energy at 298.15 K (kcal/mol): -1484.9887533381