Molecule SMILES: CC1(CCOC1)C#N
Rotational constants A, B, C (GHz): 3.58126, 1.56892, 1.49754
Dipole moment mu (Debye): 3.1072
Isotropic polarizability alpha (Bohr^3): 67.81
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 919.2779
Zero-point vibrational energy (Hartree): 0.143294
Internal energy at 0 K (Hartree): -363.885542
Internal energy at 298.15 K (Hartree): -363.87775
Enthalpy at 298.15 K (Hartree): -363.876806
Free energy at 298.15 K (Hartree): -363.917972
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1665.417043617
Atomization energy at 298.15 K (kcal/mol): -1675.636655191
Atomization enthalpy at 298.15 K (kcal/mol): -1685.120198708
Atomization free energy at 298.15 K (kcal/mol): -1552.0167546821