Molecule SMILES: OC1COC2CC2(O)C1
Rotational constants A, B, C (GHz): 2.64172, 1.41793, 1.07439
Dipole moment mu (Debye): 1.7812
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1140.4106
Zero-point vibrational energy (Hartree): 0.159111
Internal energy at 0 K (Hartree): -460.135904
Internal energy at 298.15 K (Hartree): -460.127471
Enthalpy at 298.15 K (Hartree): -460.126526
Free energy at 298.15 K (Hartree): -460.168515
Heat capacity at 298.15 K (cal/mol K): 33.387
Atomization energy at 0 K (kcal/mol): -1793.9258667451
Atomization energy at 298.15 K (kcal/mol): -1805.520350538
Atomization enthalpy at 298.15 K (kcal/mol): -1816.188631047
Atomization free energy at 298.15 K (kcal/mol): -1664.622617223