Molecule SMILES: CC1CCC2CC2C1O
Rotational constants A, B, C (GHz): 2.42688, 1.57953, 1.14218
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1169.8425
Zero-point vibrational energy (Hartree): 0.207827
Internal energy at 0 K (Hartree): -388.29626
Internal energy at 298.15 K (Hartree): -388.287575
Enthalpy at 298.15 K (Hartree): -388.286631
Free energy at 298.15 K (Hartree): -388.329013
Heat capacity at 298.15 K (cal/mol K): 35.194
Atomization energy at 0 K (kcal/mol): -2167.2171656471
Atomization energy at 298.15 K (kcal/mol): -2182.2089831661
Atomization enthalpy at 298.15 K (kcal/mol): -2195.249875204
Atomization free energy at 298.15 K (kcal/mol): -2011.773146203