Molecule SMILES: CC(C)C(=O)CCC#N
Rotational constants A, B, C (GHz): 4.02759, 0.67499, 0.64029
Dipole moment mu (Debye): 4.0147
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 1786.9498
Zero-point vibrational energy (Hartree): 0.168141
Internal energy at 0 K (Hartree): -403.19677
Internal energy at 298.15 K (Hartree): -403.186063
Enthalpy at 298.15 K (Hartree): -403.185118
Free energy at 298.15 K (Hartree): -403.234351
Heat capacity at 298.15 K (cal/mol K): 36.958
Atomization energy at 0 K (kcal/mol): -1956.5247438071
Atomization energy at 298.15 K (kcal/mol): -1967.581452387
Atomization enthalpy at 298.15 K (kcal/mol): -1978.842728901
Atomization free energy at 298.15 K (kcal/mol): -1823.858673554