Molecule SMILES: CCC(=O)C(C)CC#N
Rotational constants A, B, C (GHz): 4.1754, 0.74684, 0.70386
Dipole moment mu (Debye): 3.8859
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1649.4319
Zero-point vibrational energy (Hartree): 0.168154
Internal energy at 0 K (Hartree): -403.197061
Internal energy at 298.15 K (Hartree): -403.186355
Enthalpy at 298.15 K (Hartree): -403.185411
Free energy at 298.15 K (Hartree): -403.234082
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -1956.7073489261
Atomization energy at 298.15 K (kcal/mol): -1967.764685015
Atomization enthalpy at 298.15 K (kcal/mol): -1979.026589038
Atomization free energy at 298.15 K (kcal/mol): -1823.689873633