Molecule SMILES: CCC(CO)(C#N)C#N
Rotational constants A, B, C (GHz): 1.8519, 1.42751, 1.1868
Dipole moment mu (Debye): 5.5631
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.3047
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1169.9844
Zero-point vibrational energy (Hartree): 0.133644
Internal energy at 0 K (Hartree): -418.023344
Internal energy at 298.15 K (Hartree): -418.013067
Enthalpy at 298.15 K (Hartree): -418.012123
Free energy at 298.15 K (Hartree): -418.058588
Heat capacity at 298.15 K (cal/mol K): 35.467
Atomization energy at 0 K (kcal/mol): -1699.4368165431
Atomization energy at 298.15 K (kcal/mol): -1708.097068252
Atomization enthalpy at 298.15 K (kcal/mol): -1717.57998426
Atomization free energy at 298.15 K (kcal/mol): -1585.052593496