Molecule SMILES: C1OC2C3C=CC(O1)C23
Rotational constants A, B, C (GHz): 2.83625, 2.11673, 1.64638
Dipole moment mu (Debye): 1.6623
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 855.5783
Zero-point vibrational energy (Hartree): 0.139257
Internal energy at 0 K (Hartree): -421.807618
Internal energy at 298.15 K (Hartree): -421.801345
Enthalpy at 298.15 K (Hartree): -421.800401
Free energy at 298.15 K (Hartree): -421.838024
Heat capacity at 298.15 K (cal/mol K): 26.143
Atomization energy at 0 K (kcal/mol): -1724.9419198481
Atomization energy at 298.15 K (kcal/mol): -1736.1153451021
Atomization enthalpy at 298.15 K (kcal/mol): -1745.59826111
Atomization free energy at 298.15 K (kcal/mol): -1607.8819984251