Molecule SMILES: CC1(CN1)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.90281, 1.03035, 0.86343
Dipole moment mu (Debye): 4.1515
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1362.5048
Zero-point vibrational energy (Hartree): 0.144719
Internal energy at 0 K (Hartree): -439.08586
Internal energy at 298.15 K (Hartree): -439.076239
Enthalpy at 298.15 K (Hartree): -439.075295
Free energy at 298.15 K (Hartree): -439.121637
Heat capacity at 298.15 K (cal/mol K): 34.005
Atomization energy at 0 K (kcal/mol): -1750.5944877681
Atomization energy at 298.15 K (kcal/mol): -1760.554938125
Atomization enthalpy at 298.15 K (kcal/mol): -1770.630850138
Atomization free energy at 298.15 K (kcal/mol): -1629.911329379