Molecule SMILES: CN(C=O)C1CC(=O)C1
Rotational constants A, B, C (GHz): 3.74381, 0.88616, 0.81698
Dipole moment mu (Debye): 2.9285
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1412.9469
Zero-point vibrational energy (Hartree): 0.145673
Internal energy at 0 K (Hartree): -439.108969
Internal energy at 298.15 K (Hartree): -439.099674
Enthalpy at 298.15 K (Hartree): -439.09873
Free energy at 298.15 K (Hartree): -439.144665
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1765.095593249
Atomization energy at 298.15 K (kcal/mol): -1775.26061154
Atomization enthalpy at 298.15 K (kcal/mol): -1785.336523553
Atomization free energy at 298.15 K (kcal/mol): -1644.361606631