Molecule SMILES: C(CC#N)CC(=O)C=O
Rotational constants A, B, C (GHz): 4.94624, 0.59671, 0.5377
Dipole moment mu (Debye): 3.4753
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.1077
HOMO-LUMO gap (Hartree): 0.1576
Electronic spatial extent r2 (Bohr^2): 1889.1584
Zero-point vibrational energy (Hartree): 0.121273
Internal energy at 0 K (Hartree): -437.921637
Internal energy at 298.15 K (Hartree): -437.911844
Enthalpy at 298.15 K (Hartree): -437.910899
Free energy at 298.15 K (Hartree): -437.958567
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1647.885697175
Atomization energy at 298.15 K (kcal/mol): -1655.961110496
Atomization enthalpy at 298.15 K (kcal/mol): -1664.85040299
Atomization free energy at 298.15 K (kcal/mol): -1541.2970184351