Molecule SMILES: CC12OC1(CC2O)C#N
Rotational constants A, B, C (GHz): 3.04694, 1.30935, 1.07445
Dipole moment mu (Debye): 2.7961
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1118.5535
Zero-point vibrational energy (Hartree): 0.122591
Internal energy at 0 K (Hartree): -437.864524
Internal energy at 298.15 K (Hartree): -437.855977
Enthalpy at 298.15 K (Hartree): -437.855033
Free energy at 298.15 K (Hartree): -437.897614
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1612.0467756581
Atomization energy at 298.15 K (kcal/mol): -1620.9040651931
Atomization enthalpy at 298.15 K (kcal/mol): -1629.793985196
Atomization free energy at 298.15 K (kcal/mol): -1503.0484623581