Molecule SMILES: CC1(CC(O)C1)C1CC1
Rotational constants A, B, C (GHz): 3.3099, 0.97731, 0.92598
Dipole moment mu (Debye): 1.4836
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1395.4098
Zero-point vibrational energy (Hartree): 0.204845
Internal energy at 0 K (Hartree): -388.265583
Internal energy at 298.15 K (Hartree): -388.255982
Enthalpy at 298.15 K (Hartree): -388.255038
Free energy at 298.15 K (Hartree): -388.300065
Heat capacity at 298.15 K (cal/mol K): 37.333
Atomization energy at 0 K (kcal/mol): -2147.967072054
Atomization energy at 298.15 K (kcal/mol): -2162.3840913291
Atomization enthalpy at 298.15 K (kcal/mol): -2175.424983367
Atomization free energy at 298.15 K (kcal/mol): -1993.6080156711