Molecule SMILES: CCC(O)C(CC)C#N
Rotational constants A, B, C (GHz): 2.5536, 0.95564, 0.82945
Dipole moment mu (Debye): 3.0154
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2804
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1533.8524
Zero-point vibrational energy (Hartree): 0.192054
Internal energy at 0 K (Hartree): -404.378024
Internal energy at 298.15 K (Hartree): -404.366997
Enthalpy at 298.15 K (Hartree): -404.366053
Free energy at 298.15 K (Hartree): -404.414422
Heat capacity at 298.15 K (cal/mol K): 39.296
Atomization energy at 0 K (kcal/mol): -2069.920640179
Atomization energy at 298.15 K (kcal/mol): -2082.5536513671
Atomization enthalpy at 298.15 K (kcal/mol): -2095.0015474
Atomization free energy at 298.15 K (kcal/mol): -1923.141265007