Molecule SMILES: CC1OCC2(O)CCC12
Rotational constants A, B, C (GHz): 2.65272, 1.47364, 1.24542
Dipole moment mu (Debye): 1.0556
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1113.4839
Zero-point vibrational energy (Hartree): 0.182683
Internal energy at 0 K (Hartree): -424.225737
Internal energy at 298.15 K (Hartree): -424.21704
Enthalpy at 298.15 K (Hartree): -424.216096
Free energy at 298.15 K (Hartree): -424.258702
Heat capacity at 298.15 K (cal/mol K): 34.004
Atomization energy at 0 K (kcal/mol): -1986.630115591
Atomization energy at 298.15 K (kcal/mol): -1999.836670005
Atomization enthalpy at 298.15 K (kcal/mol): -2011.691570033
Atomization free energy at 298.15 K (kcal/mol): -1844.434066155