Molecule SMILES: CC1CCC1C1(O)CC1
Rotational constants A, B, C (GHz): 2.5253, 1.34764, 1.15111
Dipole moment mu (Debye): 1.3981
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1215.9906
Zero-point vibrational energy (Hartree): 0.204593
Internal energy at 0 K (Hartree): -388.264734
Internal energy at 298.15 K (Hartree): -388.254978
Enthalpy at 298.15 K (Hartree): -388.254034
Free energy at 298.15 K (Hartree): -388.299058
Heat capacity at 298.15 K (cal/mol K): 37.422
Atomization energy at 0 K (kcal/mol): -2147.434316913
Atomization energy at 298.15 K (kcal/mol): -2161.7540722931
Atomization enthalpy at 298.15 K (kcal/mol): -2174.794964331
Atomization free energy at 298.15 K (kcal/mol): -1992.9761141081