Molecule SMILES: OC1(C#N)C2CCC1O2
Rotational constants A, B, C (GHz): 3.22812, 1.52387, 1.31503
Dipole moment mu (Debye): 3.7287
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 978.6757
Zero-point vibrational energy (Hartree): 0.124892
Internal energy at 0 K (Hartree): -437.871699
Internal energy at 298.15 K (Hartree): -437.864108
Enthalpy at 298.15 K (Hartree): -437.863164
Free energy at 298.15 K (Hartree): -437.9035
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1616.549152733
Atomization energy at 298.15 K (kcal/mol): -1626.006340872
Atomization enthalpy at 298.15 K (kcal/mol): -1634.896260875
Atomization free energy at 298.15 K (kcal/mol): -1506.7419803321