Molecule SMILES: CC1(OC2C(O)C12)C#N
Rotational constants A, B, C (GHz): 3.50183, 1.3192, 1.15208
Dipole moment mu (Debye): 2.788
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1061.2265
Zero-point vibrational energy (Hartree): 0.122834
Internal energy at 0 K (Hartree): -437.843898
Internal energy at 298.15 K (Hartree): -437.835648
Enthalpy at 298.15 K (Hartree): -437.834704
Free energy at 298.15 K (Hartree): -437.876412
Heat capacity at 298.15 K (cal/mol K): 31.357
Atomization energy at 0 K (kcal/mol): -1599.1037750241
Atomization energy at 298.15 K (kcal/mol): -1608.147434732
Atomization enthalpy at 298.15 K (kcal/mol): -1617.037354735
Atomization free energy at 298.15 K (kcal/mol): -1489.74401654