Molecule SMILES: COC12CC1CCCC2
Rotational constants A, B, C (GHz): 2.995, 1.26037, 1.05656
Dipole moment mu (Debye): 1.0078
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1255.2497
Zero-point vibrational energy (Hartree): 0.207302
Internal energy at 0 K (Hartree): -388.287746
Internal energy at 298.15 K (Hartree): -388.278935
Enthalpy at 298.15 K (Hartree): -388.277991
Free energy at 298.15 K (Hartree): -388.32088
Heat capacity at 298.15 K (cal/mol K): 34.754
Atomization energy at 0 K (kcal/mol): -2161.8745540211
Atomization energy at 298.15 K (kcal/mol): -2176.787305406
Atomization enthalpy at 298.15 K (kcal/mol): -2189.828197444
Atomization free energy at 298.15 K (kcal/mol): -2006.6696155061