Molecule SMILES: C(CC#N)C#CCC=O
Rotational constants A, B, C (GHz): 10.52326, 0.42126, 0.4163
Dipole moment mu (Debye): 2.362
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 2435.9616
Zero-point vibrational energy (Hartree): 0.121446
Internal energy at 0 K (Hartree): -400.746724
Internal energy at 298.15 K (Hartree): -400.736605
Enthalpy at 298.15 K (Hartree): -400.735661
Free energy at 298.15 K (Hartree): -400.7855
Heat capacity at 298.15 K (cal/mol K): 33.089
Atomization energy at 0 K (kcal/mol): -1674.802068221
Atomization energy at 298.15 K (kcal/mol): -1682.6735411171
Atomization enthalpy at 298.15 K (kcal/mol): -1691.56346112
Atomization free energy at 298.15 K (kcal/mol): -1569.627794767