Molecule SMILES: CCC1OCC2CC1C2
Rotational constants A, B, C (GHz): 3.14441, 1.27097, 1.132
Dipole moment mu (Debye): 1.346
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1215.6956
Zero-point vibrational energy (Hartree): 0.207947
Internal energy at 0 K (Hartree): -388.287099
Internal energy at 298.15 K (Hartree): -388.278641
Enthalpy at 298.15 K (Hartree): -388.277696
Free energy at 298.15 K (Hartree): -388.320196
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -2161.4685556981
Atomization energy at 298.15 K (kcal/mol): -2176.60281776
Atomization enthalpy at 298.15 K (kcal/mol): -2189.643082289
Atomization free energy at 298.15 K (kcal/mol): -2006.24039935