Molecule SMILES: CC(=O)COCCC#N
Rotational constants A, B, C (GHz): 7.26958, 0.52611, 0.49676
Dipole moment mu (Debye): 4.3055
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 2110.0052
Zero-point vibrational energy (Hartree): 0.143877
Internal energy at 0 K (Hartree): -439.106931
Internal energy at 298.15 K (Hartree): -439.096346
Enthalpy at 298.15 K (Hartree): -439.095402
Free energy at 298.15 K (Hartree): -439.144989
Heat capacity at 298.15 K (cal/mol K): 34.838
Atomization energy at 0 K (kcal/mol): -1763.816729907
Atomization energy at 298.15 K (kcal/mol): -1773.172261588
Atomization enthalpy at 298.15 K (kcal/mol): -1783.248173601
Atomization free energy at 298.15 K (kcal/mol): -1644.5649195471