Molecule SMILES: CCC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.84558, 1.20936, 1.02165
Dipole moment mu (Debye): 3.7384
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2913
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1166.2256
Zero-point vibrational energy (Hartree): 0.139756
Internal energy at 0 K (Hartree): -363.893635
Internal energy at 298.15 K (Hartree): -363.884294
Enthalpy at 298.15 K (Hartree): -363.88335
Free energy at 298.15 K (Hartree): -363.928329
Heat capacity at 298.15 K (cal/mol K): 32.142
Atomization energy at 0 K (kcal/mol): -1670.4954739541
Atomization energy at 298.15 K (kcal/mol): -1679.7430740871
Atomization enthalpy at 298.15 K (kcal/mol): -1689.226617604
Atomization free energy at 298.15 K (kcal/mol): -1558.5158653951