Molecule SMILES: CC1(COC1)OCC#N
Rotational constants A, B, C (GHz): 2.84602, 1.17744, 1.04049
Dipole moment mu (Debye): 3.7118
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1199.7031
Zero-point vibrational energy (Hartree): 0.145945
Internal energy at 0 K (Hartree): -439.059853
Internal energy at 298.15 K (Hartree): -439.050701
Enthalpy at 298.15 K (Hartree): -439.049757
Free energy at 298.15 K (Hartree): -439.094577
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1734.274861205
Atomization energy at 298.15 K (kcal/mol): -1744.529613283
Atomization enthalpy at 298.15 K (kcal/mol): -1754.605525296
Atomization free energy at 298.15 K (kcal/mol): -1612.930935839