Molecule SMILES: OC1CC(=O)CC11CN1
Rotational constants A, B, C (GHz): 2.71122, 1.40061, 1.0345
Dipole moment mu (Debye): 2.3948
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1144.1046
Zero-point vibrational energy (Hartree): 0.147702
Internal energy at 0 K (Hartree): -439.08501
Internal energy at 298.15 K (Hartree): -439.076772
Enthalpy at 298.15 K (Hartree): -439.075828
Free energy at 298.15 K (Hartree): -439.11797
Heat capacity at 298.15 K (cal/mol K): 31.851
Atomization energy at 0 K (kcal/mol): -1750.0611051181
Atomization energy at 298.15 K (kcal/mol): -1760.889400422
Atomization enthalpy at 298.15 K (kcal/mol): -1770.965312435
Atomization free energy at 298.15 K (kcal/mol): -1627.6102538761