Molecule SMILES: C1OC11CC2OCC=C12
Rotational constants A, B, C (GHz): 4.16851, 1.26306, 1.0794
Dipole moment mu (Debye): 2.0237
Isotropic polarizability alpha (Bohr^3): 76.14
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1111.1398
Zero-point vibrational energy (Hartree): 0.136035
Internal energy at 0 K (Hartree): -421.763552
Internal energy at 298.15 K (Hartree): -421.756251
Enthalpy at 298.15 K (Hartree): -421.755307
Free energy at 298.15 K (Hartree): -421.795371
Heat capacity at 298.15 K (cal/mol K): 28.435
Atomization energy at 0 K (kcal/mol): -1697.2901082541
Atomization energy at 298.15 K (kcal/mol): -1707.8184542561
Atomization enthalpy at 298.15 K (kcal/mol): -1717.301370264
Atomization free energy at 298.15 K (kcal/mol): -1581.116857048