Molecule SMILES: CC1(CC1)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.82975, 1.12967, 1.08563
Dipole moment mu (Debye): 1.7358
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1304.5434
Zero-point vibrational energy (Hartree): 0.202962
Internal energy at 0 K (Hartree): -388.27602
Internal energy at 298.15 K (Hartree): -388.26582
Enthalpy at 298.15 K (Hartree): -388.264876
Free energy at 298.15 K (Hartree): -388.31054
Heat capacity at 298.15 K (cal/mol K): 38.796
Atomization energy at 0 K (kcal/mol): -2154.5163834871
Atomization energy at 298.15 K (kcal/mol): -2168.5575248711
Atomization enthalpy at 298.15 K (kcal/mol): -2181.598416909
Atomization free energy at 298.15 K (kcal/mol): -2000.1811724461