Molecule SMILES: CC1(C)OCC(O1)C#N
Rotational constants A, B, C (GHz): 3.18246, 1.19815, 1.11589
Dipole moment mu (Debye): 3.1087
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1160.0252
Zero-point vibrational energy (Hartree): 0.146163
Internal energy at 0 K (Hartree): -439.10821
Internal energy at 298.15 K (Hartree): -439.099164
Enthalpy at 298.15 K (Hartree): -439.09822
Free energy at 298.15 K (Hartree): -439.142515
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1764.6193139181
Atomization energy at 298.15 K (kcal/mol): -1774.94058195
Atomization enthalpy at 298.15 K (kcal/mol): -1785.0164939631
Atomization free energy at 298.15 K (kcal/mol): -1643.012462281