Molecule SMILES: CC1CC2CC1CCO2
Rotational constants A, B, C (GHz): 2.34776, 1.66997, 1.50398
Dipole moment mu (Debye): 1.441
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1052.4943
Zero-point vibrational energy (Hartree): 0.209867
Internal energy at 0 K (Hartree): -388.315822
Internal energy at 298.15 K (Hartree): -388.308112
Enthalpy at 298.15 K (Hartree): -388.307168
Free energy at 298.15 K (Hartree): -388.347382
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -2179.4924967051
Atomization energy at 298.15 K (kcal/mol): -2195.0961354991
Atomization enthalpy at 298.15 K (kcal/mol): -2208.137027537
Atomization free energy at 298.15 K (kcal/mol): -2023.2998590241