Molecule SMILES: OC12C3CN(C13)C2=O
Rotational constants A, B, C (GHz): 3.02339, 2.83376, 1.79083
Dipole moment mu (Debye): 4.3091
Isotropic polarizability alpha (Bohr^3): 57.5
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 717.0515
Zero-point vibrational energy (Hartree): 0.095428
Internal energy at 0 K (Hartree): -398.534367
Internal energy at 298.15 K (Hartree): -398.528049
Enthalpy at 298.15 K (Hartree): -398.527105
Free energy at 298.15 K (Hartree): -398.564638
Heat capacity at 298.15 K (cal/mol K): 24.284
Atomization energy at 0 K (kcal/mol): -1309.060957607
Atomization energy at 298.15 K (kcal/mol): -1316.650678962
Atomization enthalpy at 298.15 K (kcal/mol): -1323.762238459
Atomization free energy at 298.15 K (kcal/mol): -1220.791776613