Molecule SMILES: O=C1CC2CC(CN1)O2
Rotational constants A, B, C (GHz): 2.90221, 1.5986, 1.24266
Dipole moment mu (Debye): 3.4856
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1022.2968
Zero-point vibrational energy (Hartree): 0.150678
Internal energy at 0 K (Hartree): -439.109042
Internal energy at 298.15 K (Hartree): -439.101669
Enthalpy at 298.15 K (Hartree): -439.100725
Free energy at 298.15 K (Hartree): -439.141105
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1765.1414014061
Atomization energy at 298.15 K (kcal/mol): -1776.5124919951
Atomization enthalpy at 298.15 K (kcal/mol): -1786.588404008
Atomization free energy at 298.15 K (kcal/mol): -1642.127674591