Molecule SMILES: O=C1CC23CCC2OC13
Rotational constants A, B, C (GHz): 3.78121, 1.43108, 1.18926
Dipole moment mu (Debye): 3.8025
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1033.3744
Zero-point vibrational energy (Hartree): 0.13586
Internal energy at 0 K (Hartree): -421.784724
Internal energy at 298.15 K (Hartree): -421.777485
Enthalpy at 298.15 K (Hartree): -421.776541
Free energy at 298.15 K (Hartree): -421.816486
Heat capacity at 298.15 K (cal/mol K): 28.442
Atomization energy at 0 K (kcal/mol): -1710.5757288021
Atomization energy at 298.15 K (kcal/mol): -1721.1429803621
Atomization enthalpy at 298.15 K (kcal/mol): -1730.62589637
Atomization free energy at 298.15 K (kcal/mol): -1594.366709583