Molecule SMILES: Cc1cocc1CCO
Rotational constants A, B, C (GHz): 3.01835, 0.99096, 0.79432
Dipole moment mu (Debye): 1.4659
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1433.5132
Zero-point vibrational energy (Hartree): 0.158703
Internal energy at 0 K (Hartree): -423.054376
Internal energy at 298.15 K (Hartree): -423.044939
Enthalpy at 298.15 K (Hartree): -423.043995
Free energy at 298.15 K (Hartree): -423.089473
Heat capacity at 298.15 K (cal/mol K): 33.81
Atomization energy at 0 K (kcal/mol): -1879.4421657561
Atomization energy at 298.15 K (kcal/mol): -1890.407258022
Atomization enthalpy at 298.15 K (kcal/mol): -1901.07616604
Atomization free energy at 298.15 K (kcal/mol): -1751.95492728