Molecule SMILES: OC1CC1C1CO1
Rotational constants A, B, C (GHz): 4.92819, 2.25016, 1.8935
Dipole moment mu (Debye): 2.837
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 702.298
Zero-point vibrational energy (Hartree): 0.12489
Internal energy at 0 K (Hartree): -345.606444
Internal energy at 298.15 K (Hartree): -345.599788
Enthalpy at 298.15 K (Hartree): -345.598844
Free energy at 298.15 K (Hartree): -345.636975
Heat capacity at 298.15 K (cal/mol K): 25.074
Atomization energy at 0 K (kcal/mol): -1406.3995261781
Atomization energy at 298.15 K (kcal/mol): -1415.554254979
Atomization enthalpy at 298.15 K (kcal/mol): -1423.852433995
Atomization free energy at 298.15 K (kcal/mol): -1307.6722801901