Molecule SMILES: CC1=CC2OC2C1CO
Rotational constants A, B, C (GHz): 2.55768, 1.50849, 1.0533
Dipole moment mu (Debye): 0.9997
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1152.1864
Zero-point vibrational energy (Hartree): 0.15869
Internal energy at 0 K (Hartree): -423.01119
Internal energy at 298.15 K (Hartree): -423.002464
Enthalpy at 298.15 K (Hartree): -423.00152
Free energy at 298.15 K (Hartree): -423.044501
Heat capacity at 298.15 K (cal/mol K): 32.911
Atomization energy at 0 K (kcal/mol): -1852.3425620821
Atomization energy at 298.15 K (kcal/mol): -1863.753813247
Atomization enthalpy at 298.15 K (kcal/mol): -1874.4227212651
Atomization free energy at 298.15 K (kcal/mol): -1723.7345925321