Molecule SMILES: CCC(CCC#N)OC
Rotational constants A, B, C (GHz): 3.08294, 0.71916, 0.61285
Dipole moment mu (Debye): 5.195
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1836.9132
Zero-point vibrational energy (Hartree): 0.191966
Internal energy at 0 K (Hartree): -404.362134
Internal energy at 298.15 K (Hartree): -404.351069
Enthalpy at 298.15 K (Hartree): -404.350125
Free energy at 298.15 K (Hartree): -404.399618
Heat capacity at 298.15 K (cal/mol K): 38.38
Atomization energy at 0 K (kcal/mol): -2059.9495221691
Atomization energy at 298.15 K (kcal/mol): -2072.5586880151
Atomization enthalpy at 298.15 K (kcal/mol): -2085.006584048
Atomization free energy at 298.15 K (kcal/mol): -1913.8516217711