Molecule SMILES: CCC1CC=CCC1O
Rotational constants A, B, C (GHz): 2.62881, 1.21883, 0.99343
Dipole moment mu (Debye): 1.4179
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1317.2989
Zero-point vibrational energy (Hartree): 0.206769
Internal energy at 0 K (Hartree): -388.313831
Internal energy at 298.15 K (Hartree): -388.304469
Enthalpy at 298.15 K (Hartree): -388.303524
Free energy at 298.15 K (Hartree): -388.34772
Heat capacity at 298.15 K (cal/mol K): 36.259
Atomization energy at 0 K (kcal/mol): -2178.2431262861
Atomization energy at 298.15 K (kcal/mol): -2192.8101202121
Atomization enthalpy at 298.15 K (kcal/mol): -2205.850384741
Atomization free energy at 298.15 K (kcal/mol): -2023.5119570661