Molecule SMILES: CCC(CC#N)C=O
Rotational constants A, B, C (GHz): 3.35353, 1.23801, 0.9708
Dipole moment mu (Debye): 5.1091
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1188.4571
Zero-point vibrational energy (Hartree): 0.139834
Internal energy at 0 K (Hartree): -363.891699
Internal energy at 298.15 K (Hartree): -363.882414
Enthalpy at 298.15 K (Hartree): -363.88147
Free energy at 298.15 K (Hartree): -363.926713
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1669.2806165301
Atomization energy at 298.15 K (kcal/mol): -1678.563357167
Atomization enthalpy at 298.15 K (kcal/mol): -1688.046900684
Atomization free energy at 298.15 K (kcal/mol): -1557.5018108511