Molecule SMILES: CCC(=O)CCCC#N
Rotational constants A, B, C (GHz): 6.699, 0.52535, 0.49451
Dipole moment mu (Debye): 5.7591
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 2168.2015
Zero-point vibrational energy (Hartree): 0.168266
Internal energy at 0 K (Hartree): -403.196515
Internal energy at 298.15 K (Hartree): -403.185744
Enthalpy at 298.15 K (Hartree): -403.1848
Free energy at 298.15 K (Hartree): -403.234658
Heat capacity at 298.15 K (cal/mol K): 36.455
Atomization energy at 0 K (kcal/mol): -1956.364729012
Atomization energy at 298.15 K (kcal/mol): -1967.381277016
Atomization enthalpy at 298.15 K (kcal/mol): -1978.643181039
Atomization free energy at 298.15 K (kcal/mol): -1824.0513188171