Molecule SMILES: O=CC12CN1CC2=O
Rotational constants A, B, C (GHz): 3.13766, 2.15534, 1.45442
Dipole moment mu (Debye): 4.2454
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 824.9705
Zero-point vibrational energy (Hartree): 0.094142
Internal energy at 0 K (Hartree): -398.57133
Internal energy at 298.15 K (Hartree): -398.56438
Enthalpy at 298.15 K (Hartree): -398.563436
Free energy at 298.15 K (Hartree): -398.602816
Heat capacity at 298.15 K (cal/mol K): 25.034
Atomization energy at 0 K (kcal/mol): -1332.255572774
Atomization energy at 298.15 K (kcal/mol): -1339.448708441
Atomization enthalpy at 298.15 K (kcal/mol): -1346.560267938
Atomization free energy at 298.15 K (kcal/mol): -1244.748815215