Molecule SMILES: C1CN1CC(=O)CC=O
Rotational constants A, B, C (GHz): 3.33216, 0.80652, 0.7147
Dipole moment mu (Debye): 3.6616
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1581.5353
Zero-point vibrational energy (Hartree): 0.144529
Internal energy at 0 K (Hartree): -439.070277
Internal energy at 298.15 K (Hartree): -439.060694
Enthalpy at 298.15 K (Hartree): -439.05975
Free energy at 298.15 K (Hartree): -439.107085
Heat capacity at 298.15 K (cal/mol K): 32.934
Atomization energy at 0 K (kcal/mol): -1740.816015021
Atomization energy at 298.15 K (kcal/mol): -1750.80031072
Atomization enthalpy at 298.15 K (kcal/mol): -1760.876222733
Atomization free energy at 298.15 K (kcal/mol): -1620.779818411