Molecule SMILES: CCC12CN1CC21CO1
Rotational constants A, B, C (GHz): 2.09734, 1.78962, 1.26427
Dipole moment mu (Debye): 2.2364
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1093.4287
Zero-point vibrational energy (Hartree): 0.170152
Internal energy at 0 K (Hartree): -403.083209
Internal energy at 298.15 K (Hartree): -403.074609
Enthalpy at 298.15 K (Hartree): -403.073665
Free energy at 298.15 K (Hartree): -403.11637
Heat capacity at 298.15 K (cal/mol K): 33.042
Atomization energy at 0 K (kcal/mol): -1885.264194258
Atomization energy at 298.15 K (kcal/mol): -1897.6430643011
Atomization enthalpy at 298.15 K (kcal/mol): -1908.904968324
Atomization free energy at 298.15 K (kcal/mol): -1749.8245342251