Molecule SMILES: CCC1CC(O)C1OC
Rotational constants A, B, C (GHz): 2.44561, 1.12682, 0.8608
Dipole moment mu (Debye): 1.3063
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1446.8211
Zero-point vibrational energy (Hartree): 0.204443
Internal energy at 0 K (Hartree): -425.408468
Internal energy at 298.15 K (Hartree): -425.398177
Enthalpy at 298.15 K (Hartree): -425.397232
Free energy at 298.15 K (Hartree): -425.443963
Heat capacity at 298.15 K (cal/mol K): 37.897
Atomization energy at 0 K (kcal/mol): -2100.9528427561
Atomization energy at 298.15 K (kcal/mol): -2114.936253312
Atomization enthalpy at 298.15 K (kcal/mol): -2127.976517841
Atomization free energy at 298.15 K (kcal/mol): -1946.9734293181