Molecule SMILES: CC(C)C1=CCOC1C
Rotational constants A, B, C (GHz): 2.45043, 1.22749, 0.96832
Dipole moment mu (Debye): 1.7096
Isotropic polarizability alpha (Bohr^3): 88.17
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1351.4275
Zero-point vibrational energy (Hartree): 0.204631
Internal energy at 0 K (Hartree): -388.309457
Internal energy at 298.15 K (Hartree): -388.299432
Enthalpy at 298.15 K (Hartree): -388.298488
Free energy at 298.15 K (Hartree): -388.344568
Heat capacity at 298.15 K (cal/mol K): 37.307
Atomization energy at 0 K (kcal/mol): -2175.4984019201
Atomization energy at 298.15 K (kcal/mol): -2189.6493573791
Atomization enthalpy at 298.15 K (kcal/mol): -2202.690249417
Atomization free energy at 298.15 K (kcal/mol): -2021.5340486981