Molecule SMILES: OC1CC1OCC1CO1
Rotational constants A, B, C (GHz): 3.91815, 0.79133, 0.73471
Dipole moment mu (Debye): 3.8348
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1571.6084
Zero-point vibrational energy (Hartree): 0.157041
Internal energy at 0 K (Hartree): -460.09706
Internal energy at 298.15 K (Hartree): -460.087809
Enthalpy at 298.15 K (Hartree): -460.086865
Free energy at 298.15 K (Hartree): -460.132453
Heat capacity at 298.15 K (cal/mol K): 33.508
Atomization energy at 0 K (kcal/mol): -1769.5509071491
Atomization energy at 298.15 K (kcal/mol): -1780.63208858
Atomization enthalpy at 298.15 K (kcal/mol): -1791.300996598
Atomization free energy at 298.15 K (kcal/mol): -1641.993387665