Molecule SMILES: CC1C(C)C2=CCOC12
Rotational constants A, B, C (GHz): 2.6902, 1.5181, 1.22537
Dipole moment mu (Debye): 1.5094
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1117.6249
Zero-point vibrational energy (Hartree): 0.182759
Internal energy at 0 K (Hartree): -387.068642
Internal energy at 298.15 K (Hartree): -387.060019
Enthalpy at 298.15 K (Hartree): -387.059075
Free energy at 298.15 K (Hartree): -387.101527
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -2024.7274419991
Atomization energy at 298.15 K (kcal/mol): -2037.9810595881
Atomization enthalpy at 298.15 K (kcal/mol): -2049.835959616
Atomization free energy at 298.15 K (kcal/mol): -1882.737215515