Molecule SMILES: CC1=CCOC1(C)C
Rotational constants A, B, C (GHz): 2.39231, 2.28779, 1.59482
Dipole moment mu (Debye): 1.5998
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 931.2374
Zero-point vibrational energy (Hartree): 0.175182
Internal energy at 0 K (Hartree): -349.026993
Internal energy at 298.15 K (Hartree): -349.018072
Enthalpy at 298.15 K (Hartree): -349.017128
Free energy at 298.15 K (Hartree): -349.060037
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1902.440370606
Atomization energy at 298.15 K (kcal/mol): -1914.6178102601
Atomization enthalpy at 298.15 K (kcal/mol): -1925.880341792
Atomization free energy at 298.15 K (kcal/mol): -1769.6770364581