Molecule SMILES: CC1OC(C)(C)CC=C1
Rotational constants A, B, C (GHz): 2.40568, 1.43496, 1.16651
Dipole moment mu (Debye): 0.9951
Isotropic polarizability alpha (Bohr^3): 87.44
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1213.0364
Zero-point vibrational energy (Hartree): 0.2046
Internal energy at 0 K (Hartree): -388.315795
Internal energy at 298.15 K (Hartree): -388.306268
Enthalpy at 298.15 K (Hartree): -388.305323
Free energy at 298.15 K (Hartree): -388.349217
Heat capacity at 298.15 K (cal/mol K): 37.545
Atomization energy at 0 K (kcal/mol): -2179.475553962
Atomization energy at 298.15 K (kcal/mol): -2193.939008903
Atomization enthalpy at 298.15 K (kcal/mol): -2206.979273432
Atomization free energy at 298.15 K (kcal/mol): -2024.451338039