Molecule SMILES: CC1(CC1)COCC#N
Rotational constants A, B, C (GHz): 3.62224, 0.80434, 0.75765
Dipole moment mu (Debye): 3.2322
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1562.541
Zero-point vibrational energy (Hartree): 0.169245
Internal energy at 0 K (Hartree): -403.139261
Internal energy at 298.15 K (Hartree): -403.129405
Enthalpy at 298.15 K (Hartree): -403.128461
Free energy at 298.15 K (Hartree): -403.175065
Heat capacity at 298.15 K (cal/mol K): 35.393
Atomization energy at 0 K (kcal/mol): -1920.437328726
Atomization energy at 298.15 K (kcal/mol): -1932.0280474651
Atomization enthalpy at 298.15 K (kcal/mol): -1943.289951488
Atomization free energy at 298.15 K (kcal/mol): -1786.6561749801