Molecule SMILES: OC1CCC2OC2CC1
Rotational constants A, B, C (GHz): 2.59798, 1.4434, 1.14511
Dipole moment mu (Debye): 2.8823
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1137.0909
Zero-point vibrational energy (Hartree): 0.184492
Internal energy at 0 K (Hartree): -424.221114
Internal energy at 298.15 K (Hartree): -424.212924
Enthalpy at 298.15 K (Hartree): -424.21198
Free energy at 298.15 K (Hartree): -424.253444
Heat capacity at 298.15 K (cal/mol K): 32.875
Atomization energy at 0 K (kcal/mol): -1983.7291414841
Atomization energy at 298.15 K (kcal/mol): -1997.2538429611
Atomization enthalpy at 298.15 K (kcal/mol): -2009.108742989
Atomization free energy at 298.15 K (kcal/mol): -1841.134623833