Molecule SMILES: C1OC11CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.34133, 1.47712, 1.24697
Dipole moment mu (Debye): 1.0659
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 1017.1835
Zero-point vibrational energy (Hartree): 0.136837
Internal energy at 0 K (Hartree): -421.798031
Internal energy at 298.15 K (Hartree): -421.790935
Enthalpy at 298.15 K (Hartree): -421.789991
Free energy at 298.15 K (Hartree): -421.829554
Heat capacity at 298.15 K (cal/mol K): 28.399
Atomization energy at 0 K (kcal/mol): -1718.925991065
Atomization energy at 298.15 K (kcal/mol): -1729.5829764121
Atomization enthalpy at 298.15 K (kcal/mol): -1739.06589242
Atomization free energy at 298.15 K (kcal/mol): -1602.566997195