Molecule SMILES: CCC1CC(O)C2OC12
Rotational constants A, B, C (GHz): 2.9615, 1.14938, 0.94058
Dipole moment mu (Debye): 1.879
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1315.6442
Zero-point vibrational energy (Hartree): 0.182904
Internal energy at 0 K (Hartree): -424.223541
Internal energy at 298.15 K (Hartree): -424.214674
Enthalpy at 298.15 K (Hartree): -424.21373
Free energy at 298.15 K (Hartree): -424.25723
Heat capacity at 298.15 K (cal/mol K): 33.993
Atomization energy at 0 K (kcal/mol): -1985.2521058271
Atomization energy at 298.15 K (kcal/mol): -1998.3519837111
Atomization enthalpy at 298.15 K (kcal/mol): -2010.206883739
Atomization free energy at 298.15 K (kcal/mol): -1843.5103729071