Molecule SMILES: CCC1(C#N)C2CC1O2
Rotational constants A, B, C (GHz): 2.32667, 1.67767, 1.15424
Dipole moment mu (Debye): 5.098
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1096.1455
Zero-point vibrational energy (Hartree): 0.146954
Internal energy at 0 K (Hartree): -401.889693
Internal energy at 298.15 K (Hartree): -401.881329
Enthalpy at 298.15 K (Hartree): -401.880385
Free energy at 298.15 K (Hartree): -401.92275
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1764.1737825281
Atomization energy at 298.15 K (kcal/mol): -1774.9236392071
Atomization enthalpy at 298.15 K (kcal/mol): -1784.99955122
Atomization free energy at 298.15 K (kcal/mol): -1642.039823331