Molecule SMILES: CCC(C#N)C(C)C=O
Rotational constants A, B, C (GHz): 2.30136, 1.11796, 0.79341
Dipole moment mu (Debye): 5.2363
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1453.7496
Zero-point vibrational energy (Hartree): 0.167816
Internal energy at 0 K (Hartree): -403.180001
Internal energy at 298.15 K (Hartree): -403.16923
Enthalpy at 298.15 K (Hartree): -403.168286
Free energy at 298.15 K (Hartree): -403.217106
Heat capacity at 298.15 K (cal/mol K): 37.095
Atomization energy at 0 K (kcal/mol): -1946.002045386
Atomization energy at 298.15 K (kcal/mol): -1957.0185933901
Atomization enthalpy at 298.15 K (kcal/mol): -1968.280497413
Atomization free energy at 298.15 K (kcal/mol): -1813.037280849