Molecule SMILES: CC(C)C(C)C1OC1C
Rotational constants A, B, C (GHz): 2.53519, 1.04901, 0.8504
Dipole moment mu (Debye): 1.7262
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3397
Electronic spatial extent r2 (Bohr^2): 1508.5703
Zero-point vibrational energy (Hartree): 0.226069
Internal energy at 0 K (Hartree): -389.487165
Internal energy at 298.15 K (Hartree): -389.475994
Enthalpy at 298.15 K (Hartree): -389.475049
Free energy at 298.15 K (Hartree): -389.523505
Heat capacity at 298.15 K (cal/mol K): 41.203
Atomization energy at 0 K (kcal/mol): -2286.6691513781
Atomization energy at 298.15 K (kcal/mol): -2301.8780870111
Atomization enthalpy at 298.15 K (kcal/mol): -2316.10434355
Atomization free energy at 298.15 K (kcal/mol): -2120.1050449451