Molecule SMILES: CC1CCC2C(O)C2C1
Rotational constants A, B, C (GHz): 2.61101, 1.29919, 1.17559
Dipole moment mu (Debye): 1.3419
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1210.1033
Zero-point vibrational energy (Hartree): 0.207705
Internal energy at 0 K (Hartree): -388.295325
Internal energy at 298.15 K (Hartree): -388.28648
Enthalpy at 298.15 K (Hartree): -388.285535
Free energy at 298.15 K (Hartree): -388.328314
Heat capacity at 298.15 K (cal/mol K): 35.254
Atomization energy at 0 K (kcal/mol): -2166.6304447321
Atomization energy at 298.15 K (kcal/mol): -2181.5218608111
Atomization enthalpy at 298.15 K (kcal/mol): -2194.56212534
Atomization free energy at 298.15 K (kcal/mol): -2011.3345174121