Molecule SMILES: CCC(O)CCC#N
Rotational constants A, B, C (GHz): 6.43691, 0.77619, 0.72596
Dipole moment mu (Debye): 4.058
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1541.4239
Zero-point vibrational energy (Hartree): 0.164032
Internal energy at 0 K (Hartree): -365.087974
Internal energy at 298.15 K (Hartree): -365.078412
Enthalpy at 298.15 K (Hartree): -365.077467
Free energy at 298.15 K (Hartree): -365.122698
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1792.102325591
Atomization energy at 298.15 K (kcal/mol): -1802.988351723
Atomization enthalpy at 298.15 K (kcal/mol): -1813.657259741
Atomization free energy at 298.15 K (kcal/mol): -1666.77058053