Molecule SMILES: CCc1cocc1OC
Rotational constants A, B, C (GHz): 1.94586, 1.61446, 0.9426
Dipole moment mu (Debye): 1.0484
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1273.7216
Zero-point vibrational energy (Hartree): 0.158974
Internal energy at 0 K (Hartree): -423.046277
Internal energy at 298.15 K (Hartree): -423.037156
Enthalpy at 298.15 K (Hartree): -423.036212
Free energy at 298.15 K (Hartree): -423.080484
Heat capacity at 298.15 K (cal/mol K): 33.32
Atomization energy at 0 K (kcal/mol): -1874.359970365
Atomization energy at 298.15 K (kcal/mol): -1885.523355475
Atomization enthalpy at 298.15 K (kcal/mol): -1896.192263493
Atomization free energy at 298.15 K (kcal/mol): -1746.314248879