Molecule SMILES: CCOC1(CC1)C#N
Rotational constants A, B, C (GHz): 2.98097, 1.52655, 1.14764
Dipole moment mu (Debye): 3.6218
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1080.431
Zero-point vibrational energy (Hartree): 0.140507
Internal energy at 0 K (Hartree): -363.856257
Internal energy at 298.15 K (Hartree): -363.847642
Enthalpy at 298.15 K (Hartree): -363.846697
Free energy at 298.15 K (Hartree): -363.88979
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1647.0404425521
Atomization energy at 298.15 K (kcal/mol): -1656.743614219
Atomization enthalpy at 298.15 K (kcal/mol): -1666.226530227
Atomization free energy at 298.15 K (kcal/mol): -1534.332296044