Molecule SMILES: C(COCCC#N)C=O
Rotational constants A, B, C (GHz): 11.82712, 0.4254, 0.41869
Dipole moment mu (Debye): 1.9793
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 2425.1923
Zero-point vibrational energy (Hartree): 0.144707
Internal energy at 0 K (Hartree): -439.097702
Internal energy at 298.15 K (Hartree): -439.087338
Enthalpy at 298.15 K (Hartree): -439.086394
Free energy at 298.15 K (Hartree): -439.135423
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1758.0254493461
Atomization energy at 298.15 K (kcal/mol): -1767.519660516
Atomization enthalpy at 298.15 K (kcal/mol): -1777.595572529
Atomization free energy at 298.15 K (kcal/mol): -1638.562168453