Molecule SMILES: OC12CC1C(C2)C#N
Rotational constants A, B, C (GHz): 4.54572, 1.41327, 1.30104
Dipole moment mu (Debye): 2.8068
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 943.8542
Zero-point vibrational energy (Hartree): 0.11909
Internal energy at 0 K (Hartree): -362.64322
Internal energy at 298.15 K (Hartree): -362.636097
Enthalpy at 298.15 K (Hartree): -362.635153
Free energy at 298.15 K (Hartree): -362.674512
Heat capacity at 298.15 K (cal/mol K): 27.295
Atomization energy at 0 K (kcal/mol): -1513.700427633
Atomization energy at 298.15 K (kcal/mol): -1522.5627372401
Atomization enthalpy at 298.15 K (kcal/mol): -1530.860288747
Atomization free energy at 298.15 K (kcal/mol): -1412.956995228