Molecule SMILES: C1CN1CC(C=O)C=O
Rotational constants A, B, C (GHz): 2.36372, 1.04581, 0.79544
Dipole moment mu (Debye): 2.6741
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1431.1154
Zero-point vibrational energy (Hartree): 0.14458
Internal energy at 0 K (Hartree): -439.062527
Internal energy at 298.15 K (Hartree): -439.05301
Enthalpy at 298.15 K (Hartree): -439.052066
Free energy at 298.15 K (Hartree): -439.098454
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1735.952820271
Atomization energy at 298.15 K (kcal/mol): -1745.978531564
Atomization enthalpy at 298.15 K (kcal/mol): -1756.054443577
Atomization free energy at 298.15 K (kcal/mol): -1615.363788232