Molecule SMILES: CC1=CC(C)(C)C2OC12
Rotational constants A, B, C (GHz): 2.57599, 1.41926, 1.19483
Dipole moment mu (Debye): 1.759
Isotropic polarizability alpha (Bohr^3): 84.28
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1172.9689
Zero-point vibrational energy (Hartree): 0.180983
Internal energy at 0 K (Hartree): -387.093479
Internal energy at 298.15 K (Hartree): -387.084342
Enthalpy at 298.15 K (Hartree): -387.083398
Free energy at 298.15 K (Hartree): -387.126591
Heat capacity at 298.15 K (cal/mol K): 35.483
Atomization energy at 0 K (kcal/mol): -2040.3128830321
Atomization energy at 298.15 K (kcal/mol): -2053.2439609951
Atomization enthalpy at 298.15 K (kcal/mol): -2065.098861023
Atomization free energy at 298.15 K (kcal/mol): -1898.4651010911