Molecule SMILES: CC(=NO)CC(=O)C=O
Rotational constants A, B, C (GHz): 2.56205, 1.03483, 0.81387
Dipole moment mu (Debye): 0.9069
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.1014
HOMO-LUMO gap (Hartree): 0.1423
Electronic spatial extent r2 (Bohr^2): 1378.0313
Zero-point vibrational energy (Hartree): 0.119854
Internal energy at 0 K (Hartree): -474.999547
Internal energy at 298.15 K (Hartree): -474.989494
Enthalpy at 298.15 K (Hartree): -474.988549
Free energy at 298.15 K (Hartree): -475.037279
Heat capacity at 298.15 K (cal/mol K): 34.007
Atomization energy at 0 K (kcal/mol): -1560.0990706021
Atomization energy at 298.15 K (kcal/mol): -1568.010704074
Atomization enthalpy at 298.15 K (kcal/mol): -1576.899996568
Atomization free energy at 298.15 K (kcal/mol): -1453.757630408