Molecule SMILES: CC1COC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.11319, 1.74518, 1.39192
Dipole moment mu (Debye): 4.3561
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1023.5868
Zero-point vibrational energy (Hartree): 0.149011
Internal energy at 0 K (Hartree): -401.953219
Internal energy at 298.15 K (Hartree): -401.945187
Enthalpy at 298.15 K (Hartree): -401.944243
Free energy at 298.15 K (Hartree): -401.985728
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1804.0369192621
Atomization energy at 298.15 K (kcal/mol): -1814.995108929
Atomization enthalpy at 298.15 K (kcal/mol): -1825.071020942
Atomization free energy at 298.15 K (kcal/mol): -1681.559085133