Molecule SMILES: CC1(COCOC1)C#N
Rotational constants A, B, C (GHz): 2.35695, 1.45903, 1.36283
Dipole moment mu (Debye): 5.0141
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1061.1869
Zero-point vibrational energy (Hartree): 0.148568
Internal energy at 0 K (Hartree): -439.10036
Internal energy at 298.15 K (Hartree): -439.092025
Enthalpy at 298.15 K (Hartree): -439.091081
Free energy at 298.15 K (Hartree): -439.133041
Heat capacity at 298.15 K (cal/mol K): 31.43
Atomization energy at 0 K (kcal/mol): -1759.6933682681
Atomization energy at 298.15 K (kcal/mol): -1770.460795199
Atomization enthalpy at 298.15 K (kcal/mol): -1780.536707212
Atomization free energy at 298.15 K (kcal/mol): -1637.067442015