Molecule SMILES: C1OC2C3OC3C=CC12
Rotational constants A, B, C (GHz): 2.81632, 1.948, 1.41667
Dipole moment mu (Debye): 2.8484
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 923.2036
Zero-point vibrational energy (Hartree): 0.138367
Internal energy at 0 K (Hartree): -421.792361
Internal energy at 298.15 K (Hartree): -421.78567
Enthalpy at 298.15 K (Hartree): -421.784726
Free energy at 298.15 K (Hartree): -421.823431
Heat capacity at 298.15 K (cal/mol K): 26.804
Atomization energy at 0 K (kcal/mol): -1715.3680150351
Atomization energy at 298.15 K (kcal/mol): -1726.279141527
Atomization enthalpy at 298.15 K (kcal/mol): -1735.762057535
Atomization free energy at 298.15 K (kcal/mol): -1598.7247595881