Molecule SMILES: CC1(C)OC(C#N)C1O
Rotational constants A, B, C (GHz): 2.79693, 1.26588, 1.14935
Dipole moment mu (Debye): 4.3989
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1147.281
Zero-point vibrational energy (Hartree): 0.144716
Internal energy at 0 K (Hartree): -439.083751
Internal energy at 298.15 K (Hartree): -439.074044
Enthalpy at 298.15 K (Hartree): -439.073099
Free energy at 298.15 K (Hartree): -439.118793
Heat capacity at 298.15 K (cal/mol K): 35.083
Atomization energy at 0 K (kcal/mol): -1749.2710712871
Atomization energy at 298.15 K (kcal/mol): -1759.17755587
Atomization enthalpy at 298.15 K (kcal/mol): -1769.252840374
Atomization free energy at 298.15 K (kcal/mol): -1628.126693783