Molecule SMILES: CC(C)C12OC1CC=C2
Rotational constants A, B, C (GHz): 3.20449, 1.29634, 1.0963
Dipole moment mu (Debye): 1.6923
Isotropic polarizability alpha (Bohr^3): 82.9
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1200.9284
Zero-point vibrational energy (Hartree): 0.181952
Internal energy at 0 K (Hartree): -387.09029
Internal energy at 298.15 K (Hartree): -387.081495
Enthalpy at 298.15 K (Hartree): -387.080551
Free energy at 298.15 K (Hartree): -387.123477
Heat capacity at 298.15 K (cal/mol K): 34.319
Atomization energy at 0 K (kcal/mol): -2038.311756831
Atomization energy at 298.15 K (kcal/mol): -2051.4574428721
Atomization enthalpy at 298.15 K (kcal/mol): -2063.3123429
Atomization free energy at 298.15 K (kcal/mol): -1896.511038065