Molecule SMILES: OC1CC(C=O)C11CN1
Rotational constants A, B, C (GHz): 2.1738, 1.62195, 1.38492
Dipole moment mu (Debye): 1.9411
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1031.8755
Zero-point vibrational energy (Hartree): 0.147089
Internal energy at 0 K (Hartree): -439.048576
Internal energy at 298.15 K (Hartree): -439.040074
Enthalpy at 298.15 K (Hartree): -439.03913
Free energy at 298.15 K (Hartree): -439.081963
Heat capacity at 298.15 K (cal/mol K): 31.807
Atomization energy at 0 K (kcal/mol): -1727.1984422121
Atomization energy at 298.15 K (kcal/mol): -1737.86107514
Atomization enthalpy at 298.15 K (kcal/mol): -1747.936987153
Atomization free energy at 298.15 K (kcal/mol): -1605.015537313