Molecule SMILES: CC(C)CC(=O)CC#N
Rotational constants A, B, C (GHz): 4.599, 0.68861, 0.65073
Dipole moment mu (Debye): 5.5838
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1757.7014
Zero-point vibrational energy (Hartree): 0.167621
Internal energy at 0 K (Hartree): -403.19175
Internal energy at 298.15 K (Hartree): -403.181126
Enthalpy at 298.15 K (Hartree): -403.180182
Free energy at 298.15 K (Hartree): -403.228891
Heat capacity at 298.15 K (cal/mol K): 37.094
Atomization energy at 0 K (kcal/mol): -1953.3746486271
Atomization energy at 298.15 K (kcal/mol): -1964.4834404541
Atomization enthalpy at 298.15 K (kcal/mol): -1975.745344477
Atomization free energy at 298.15 K (kcal/mol): -1820.432474414