Molecule SMILES: C1OC11CC2OCC2=C1
Rotational constants A, B, C (GHz): 4.69505, 1.18826, 1.05682
Dipole moment mu (Debye): 1.5473
Isotropic polarizability alpha (Bohr^3): 75.78
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1128.0094
Zero-point vibrational energy (Hartree): 0.136429
Internal energy at 0 K (Hartree): -421.76536
Internal energy at 298.15 K (Hartree): -421.758193
Enthalpy at 298.15 K (Hartree): -421.757249
Free energy at 298.15 K (Hartree): -421.796994
Heat capacity at 298.15 K (cal/mol K): 28.293
Atomization energy at 0 K (kcal/mol): -1698.424644526
Atomization energy at 298.15 K (kcal/mol): -1709.0370767341
Atomization enthalpy at 298.15 K (kcal/mol): -1718.519992742
Atomization free energy at 298.15 K (kcal/mol): -1582.135304155