Molecule SMILES: CC1=CCOC(=O)C1O
Rotational constants A, B, C (GHz): 2.19701, 1.83324, 1.07066
Dipole moment mu (Debye): 3.6339
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1100.8051
Zero-point vibrational energy (Hartree): 0.13551
Internal energy at 0 K (Hartree): -459.006782
Internal energy at 298.15 K (Hartree): -458.998407
Enthalpy at 298.15 K (Hartree): -458.997463
Free energy at 298.15 K (Hartree): -459.039851
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1713.2432695611
Atomization energy at 298.15 K (kcal/mol): -1723.097043388
Atomization enthalpy at 298.15 K (kcal/mol): -1732.579959396
Atomization free energy at 298.15 K (kcal/mol): -1597.598380933