Molecule SMILES: O=C(C#N)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.15676, 1.35438, 1.11454
Dipole moment mu (Debye): 4.6595
Isotropic polarizability alpha (Bohr^3): 68.04
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.1007
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1063.5866
Zero-point vibrational energy (Hartree): 0.099613
Internal energy at 0 K (Hartree): -436.622817
Internal energy at 298.15 K (Hartree): -436.615066
Enthalpy at 298.15 K (Hartree): -436.614122
Free energy at 298.15 K (Hartree): -436.656794
Heat capacity at 298.15 K (cal/mol K): 27.872
Atomization energy at 0 K (kcal/mol): -1460.716077709
Atomization energy at 298.15 K (kcal/mol): -1468.2957589201
Atomization enthalpy at 298.15 K (kcal/mol): -1475.999686913
Atomization free energy at 298.15 K (kcal/mol): -1365.645326664