Molecule SMILES: COCC1CCC1C#N
Rotational constants A, B, C (GHz): 2.39635, 1.07591, 0.81322
Dipole moment mu (Debye): 3.1504
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1443.8748
Zero-point vibrational energy (Hartree): 0.170619
Internal energy at 0 K (Hartree): -403.142786
Internal energy at 298.15 K (Hartree): -403.133228
Enthalpy at 298.15 K (Hartree): -403.132284
Free energy at 298.15 K (Hartree): -403.178015
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1922.6492979511
Atomization energy at 298.15 K (kcal/mol): -1934.427014372
Atomization enthalpy at 298.15 K (kcal/mol): -1945.688918395
Atomization free energy at 298.15 K (kcal/mol): -1788.50732653