Molecule SMILES: C1C2C3C4OC2C1C34
Rotational constants A, B, C (GHz): 4.0481, 2.79321, 2.51445
Dipole moment mu (Debye): 1.3514
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0981
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 638.9521
Zero-point vibrational energy (Hartree): 0.134798
Internal energy at 0 K (Hartree): -346.580471
Internal energy at 298.15 K (Hartree): -346.575667
Enthalpy at 298.15 K (Hartree): -346.574723
Free energy at 298.15 K (Hartree): -346.609016
Heat capacity at 298.15 K (cal/mol K): 21.501
Atomization energy at 0 K (kcal/mol): -1622.929036736
Atomization energy at 298.15 K (kcal/mol): -1634.1357199671
Atomization enthalpy at 298.15 K (kcal/mol): -1643.026267479
Atomization free energy at 298.15 K (kcal/mol): -1514.084463141