Molecule SMILES: CC1=C(C(OC1)(C)C)C
Rotational constants A, B, C (GHz): 2.2759, 1.45233, 1.11877
Dipole moment mu (Debye): 1.7133
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1244.917
Zero-point vibrational energy (Hartree): 0.202739
Internal energy at 0 K (Hartree): -388.322374
Internal energy at 298.15 K (Hartree): -388.311754
Enthalpy at 298.15 K (Hartree): -388.310809
Free energy at 298.15 K (Hartree): -388.357571
Heat capacity at 298.15 K (cal/mol K): 39.243
Atomization energy at 0 K (kcal/mol): -2183.6039356731
Atomization energy at 298.15 K (kcal/mol): -2197.3815232771
Atomization enthalpy at 298.15 K (kcal/mol): -2210.421787806
Atomization free energy at 298.15 K (kcal/mol): -2029.6935482251