Molecule SMILES: OC1C2(O)CC2C11CN1
Rotational constants A, B, C (GHz): 2.73624, 1.43445, 1.2151
Dipole moment mu (Debye): 2.6373
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1077.0509
Zero-point vibrational energy (Hartree): 0.146544
Internal energy at 0 K (Hartree): -439.012409
Internal energy at 298.15 K (Hartree): -439.003793
Enthalpy at 298.15 K (Hartree): -439.002849
Free energy at 298.15 K (Hartree): -439.04525
Heat capacity at 298.15 K (cal/mol K): 33.238
Atomization energy at 0 K (kcal/mol): -1704.5033242091
Atomization energy at 298.15 K (kcal/mol): -1715.094421111
Atomization enthalpy at 298.15 K (kcal/mol): -1725.1703331241
Atomization free energy at 298.15 K (kcal/mol): -1581.9777993961