Molecule SMILES: O=C1CCC2OC12C#N
Rotational constants A, B, C (GHz): 2.72699, 1.63518, 1.16307
Dipole moment mu (Debye): 5.6471
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1013.7018
Zero-point vibrational energy (Hartree): 0.100907
Internal energy at 0 K (Hartree): -436.702331
Internal energy at 298.15 K (Hartree): -436.694867
Enthalpy at 298.15 K (Hartree): -436.693923
Free energy at 298.15 K (Hartree): -436.734533
Heat capacity at 298.15 K (cal/mol K): 27.632
Atomization energy at 0 K (kcal/mol): -1510.6118283351
Atomization energy at 298.15 K (kcal/mol): -1518.3716046291
Atomization enthalpy at 298.15 K (kcal/mol): -1526.075532622
Atomization free energy at 298.15 K (kcal/mol): -1414.427248815