Molecule SMILES: CCC1=CCOC(C)C1
Rotational constants A, B, C (GHz): 2.70934, 1.09574, 0.84705
Dipole moment mu (Debye): 1.2688
Isotropic polarizability alpha (Bohr^3): 89.01
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1462.6074
Zero-point vibrational energy (Hartree): 0.205634
Internal energy at 0 K (Hartree): -388.31352
Internal energy at 298.15 K (Hartree): -388.303883
Enthalpy at 298.15 K (Hartree): -388.302938
Free energy at 298.15 K (Hartree): -388.348049
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -2178.047970987
Atomization energy at 298.15 K (kcal/mol): -2192.4423999381
Atomization enthalpy at 298.15 K (kcal/mol): -2205.482664467
Atomization free energy at 298.15 K (kcal/mol): -2023.7184075271