Molecule SMILES: CC(=O)CCCCC#N
Rotational constants A, B, C (GHz): 6.7866, 0.48024, 0.45474
Dipole moment mu (Debye): 3.7882
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0186
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 2303.9147
Zero-point vibrational energy (Hartree): 0.16814
Internal energy at 0 K (Hartree): -403.197007
Internal energy at 298.15 K (Hartree): -403.186203
Enthalpy at 298.15 K (Hartree): -403.185258
Free energy at 298.15 K (Hartree): -403.235322
Heat capacity at 298.15 K (cal/mol K): 36.46
Atomization energy at 0 K (kcal/mol): -1956.6734634401
Atomization energy at 298.15 K (kcal/mol): -1967.669303647
Atomization enthalpy at 298.15 K (kcal/mol): -1978.930580161
Atomization free energy at 298.15 K (kcal/mol): -1824.467984793