Molecule SMILES: OC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 3.86071, 2.07036, 1.58149
Dipole moment mu (Debye): 3.9633
Isotropic polarizability alpha (Bohr^3): 58.75
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 777.6468
Zero-point vibrational energy (Hartree): 0.094629
Internal energy at 0 K (Hartree): -398.527697
Internal energy at 298.15 K (Hartree): -398.52094
Enthalpy at 298.15 K (Hartree): -398.519996
Free energy at 298.15 K (Hartree): -398.558397
Heat capacity at 298.15 K (cal/mol K): 25.617
Atomization energy at 0 K (kcal/mol): -1304.875472577
Atomization energy at 298.15 K (kcal/mol): -1312.189717481
Atomization enthalpy at 298.15 K (kcal/mol): -1319.301276978
Atomization free energy at 298.15 K (kcal/mol): -1216.875492944