Molecule SMILES: OC1CCC2CC(C1)O2
Rotational constants A, B, C (GHz): 2.75601, 1.48618, 1.18024
Dipole moment mu (Debye): 1.6398
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1108.8797
Zero-point vibrational energy (Hartree): 0.185126
Internal energy at 0 K (Hartree): -424.223551
Internal energy at 298.15 K (Hartree): -424.215725
Enthalpy at 298.15 K (Hartree): -424.214781
Free energy at 298.15 K (Hartree): -424.255405
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1985.2583809171
Atomization energy at 298.15 K (kcal/mol): -1999.0114956701
Atomization enthalpy at 298.15 K (kcal/mol): -2010.866395698
Atomization free energy at 298.15 K (kcal/mol): -1842.3651689821