Molecule SMILES: OC12CC1CC2
Rotational constants A, B, C (GHz): 6.06624, 3.74807, 2.96204
Dipole moment mu (Debye): 1.1413
Isotropic polarizability alpha (Bohr^3): 53.1
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 499.7541
Zero-point vibrational energy (Hartree): 0.120085
Internal energy at 0 K (Hartree): -270.397623
Internal energy at 298.15 K (Hartree): -270.392001
Enthalpy at 298.15 K (Hartree): -270.391057
Free energy at 298.15 K (Hartree): -270.426196
Heat capacity at 298.15 K (cal/mol K): 21.746
Atomization energy at 0 K (kcal/mol): -1315.886373
Atomization energy at 298.15 K (kcal/mol): -1324.801393363
Atomization enthalpy at 298.15 K (kcal/mol): -1332.507203883
Atomization free energy at 298.15 K (kcal/mol): -1225.313606467