Molecule SMILES: OCC1OC11C2CC1C2
Rotational constants A, B, C (GHz): 4.36003, 1.01741, 0.95605
Dipole moment mu (Debye): 2.139
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1278.7701
Zero-point vibrational energy (Hartree): 0.159411
Internal energy at 0 K (Hartree): -422.944259
Internal energy at 298.15 K (Hartree): -422.936238
Enthalpy at 298.15 K (Hartree): -422.935293
Free energy at 298.15 K (Hartree): -422.977201
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1810.342757203
Atomization energy at 298.15 K (kcal/mol): -1822.196402213
Atomization enthalpy at 298.15 K (kcal/mol): -1832.864682722
Atomization free energy at 298.15 K (kcal/mol): -1681.503236832