Molecule SMILES: CC(C1CN1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.5893, 1.03732, 0.98282
Dipole moment mu (Debye): 1.018
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.1431
Electronic spatial extent r2 (Bohr^2): 1304.28
Zero-point vibrational energy (Hartree): 0.145228
Internal energy at 0 K (Hartree): -439.07247
Internal energy at 298.15 K (Hartree): -439.06279
Enthalpy at 298.15 K (Hartree): -439.061846
Free energy at 298.15 K (Hartree): -439.10844
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1742.1921422581
Atomization energy at 298.15 K (kcal/mol): -1752.1155695841
Atomization enthalpy at 298.15 K (kcal/mol): -1762.1914815971
Atomization free energy at 298.15 K (kcal/mol): -1621.630093106