Molecule SMILES: CC1=CC2COC1(C)C2
Rotational constants A, B, C (GHz): 2.35434, 1.85665, 1.42918
Dipole moment mu (Debye): 1.2214
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1033.046
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -387.106506
Internal energy at 298.15 K (Hartree): -387.098315
Enthalpy at 298.15 K (Hartree): -387.097371
Free energy at 298.15 K (Hartree): -387.138533
Heat capacity at 298.15 K (cal/mol K): 33.115
Atomization energy at 0 K (kcal/mol): -2048.4874427751
Atomization energy at 298.15 K (kcal/mol): -2062.0121442521
Atomization enthalpy at 298.15 K (kcal/mol): -2073.86704428
Atomization free energy at 298.15 K (kcal/mol): -1905.9588135691