Molecule SMILES: OC12CC1OC2C#N
Rotational constants A, B, C (GHz): 3.45328, 1.82532, 1.53399
Dipole moment mu (Debye): 3.7305
Isotropic polarizability alpha (Bohr^3): 58.21
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 826.8148
Zero-point vibrational energy (Hartree): 0.094556
Internal energy at 0 K (Hartree): -398.551247
Internal energy at 298.15 K (Hartree): -398.544253
Enthalpy at 298.15 K (Hartree): -398.543309
Free energy at 298.15 K (Hartree): -398.582422
Heat capacity at 298.15 K (cal/mol K): 26.04
Atomization energy at 0 K (kcal/mol): -1319.653309527
Atomization energy at 298.15 K (kcal/mol): -1326.818834798
Atomization enthalpy at 298.15 K (kcal/mol): -1333.930394295
Atomization free energy at 298.15 K (kcal/mol): -1231.951396669