Molecule SMILES: CCC1(O)CCC11CN1
Rotational constants A, B, C (GHz): 2.57808, 1.2833, 1.17422
Dipole moment mu (Debye): 2.7934
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1209.9121
Zero-point vibrational energy (Hartree): 0.193063
Internal energy at 0 K (Hartree): -404.315622
Internal energy at 298.15 K (Hartree): -404.305927
Enthalpy at 298.15 K (Hartree): -404.304983
Free energy at 298.15 K (Hartree): -404.349797
Heat capacity at 298.15 K (cal/mol K): 36.988
Atomization energy at 0 K (kcal/mol): -2030.7628235611
Atomization energy at 298.15 K (kcal/mol): -2044.231676737
Atomization enthalpy at 298.15 K (kcal/mol): -2056.67957277
Atomization free energy at 298.15 K (kcal/mol): -1882.5884958821