Molecule SMILES: CC(C)(C)C1OCC=C1
Rotational constants A, B, C (GHz): 2.82949, 1.26643, 1.11815
Dipole moment mu (Debye): 1.3822
Isotropic polarizability alpha (Bohr^3): 87.17
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1235.8628
Zero-point vibrational energy (Hartree): 0.204148
Internal energy at 0 K (Hartree): -388.304876
Internal energy at 298.15 K (Hartree): -388.295054
Enthalpy at 298.15 K (Hartree): -388.29411
Free energy at 298.15 K (Hartree): -388.339186
Heat capacity at 298.15 K (cal/mol K): 37.526
Atomization energy at 0 K (kcal/mol): -2172.623783191
Atomization energy at 298.15 K (kcal/mol): -2186.9021229771
Atomization enthalpy at 298.15 K (kcal/mol): -2199.943015015
Atomization free energy at 298.15 K (kcal/mol): -2018.15679526