Molecule SMILES: C1C2C1C1OC3C(O1)C23
Rotational constants A, B, C (GHz): 3.02478, 2.08554, 1.88606
Dipole moment mu (Debye): 1.4361
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 811.7267
Zero-point vibrational energy (Hartree): 0.1397
Internal energy at 0 K (Hartree): -421.799195
Internal energy at 298.15 K (Hartree): -421.793458
Enthalpy at 298.15 K (Hartree): -421.792514
Free energy at 298.15 K (Hartree): -421.828912
Heat capacity at 298.15 K (cal/mol K): 25.243
Atomization energy at 0 K (kcal/mol): -1719.6564115411
Atomization energy at 298.15 K (kcal/mol): -1731.166181619
Atomization enthalpy at 298.15 K (kcal/mol): -1740.649097627
Atomization free energy at 298.15 K (kcal/mol): -1602.164136417